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Quantum transport of Dirac fermions in selected graphene nanosystems away from the charge-neutrality point

Adam Rycerz111Corresponding author; e-mail: [email protected]. Institute for Theoretical Physics, Jagiellonian University, Łojasiewicza 11, PL–30348 Kraków, Poland
(December 17, 2024)
Abstract

Peculiar electronic properties of graphene, including the universal dc conductivity and the pseudodiffusive shot noise, are usually attributed to a small vicinity of the charge-neutrality point, away from which electron’s effective mass raises, and nanostructures in graphene start to behave similarly to familiar Sharvin contacts in semiconducting heterostructures hosting two-dimensional electron gas. Using the effective Dirac equation for low-energy excitations it can be shown that, as long as abrupt potential steps separate the sample area from the leads, some graphene-specific features can be identified even relatively far from the charge-neutrality point. Namely, the conductance is reduced, by a factor varying from π/4\pi/4 to (4π)(4-\pi) (depending on the sample geometry) comparing to the standard Sharvin value, whereas the shot noise is amplified, with the Fano factor varying from F0.1065F\approx{}0.1065 to 0.1250.125. In this paper, we confront the results of earlier analytic considerations with numerical simulations of quantum transport on the honeycomb lattice, for selected systems containing up to 336,000336,000 lattice sites, with different geometries for which considerations starting from the Dirac equation cannot be directly adapted. The results show that for a wedge-shape constriction with zigzag edges and approximately square shape of the narrowest section, the transport characteristics can be tuned from graphene-specific sub-Sharvin values to standard Sharvin values, depending on whether the electrostatic potential profile in the narrowest section is rectangular (i.e., has abrupt steps) or smooth (approximately parabolic). Similarly, the half-Corbino disk with zigzag edges and rectangular potential profile exhibits both the conductance and the noise close to the sub-Sharvin values. In contrast, for a circular quantum dot with two narrow openings and irregular edges, the conductance is close to the Sharvin value, and the Fano factor approaches the value of F0.25F\approx{}0.25, characterizing the symmetric chaotic cavity. For a similar quantum dot with a hole, eliminating direct trajectories connecting the two openings, the conductance is reduced by a factor close to π/4\pi/4, coinciding with the sub-Sharvin value, but the Fano factor is almost unaffected remaining close to F0.25F\approx{}0.25. This suggests that, in experimental attempt to verify the predictions for sub-Sharvin transport regime, one should focus rather on nanosystems with relatively wide sample openings, for which the scatterings on edges are insignificant next to the scatterings on sample-lead interfaces.

I Introduction

There are few phenomena in nature for which the results of measurements of physical quantities are given directly by the fundamental constants of nature, leaving even the question of the actual number of fundamental constants open Duf02 ; Leb19 . In the second half of the last century, two phenomena from this group were discovered and theoretically described: the quantum Hall effect And75 ; Kli80 ; Lau81 ; Tsu82 and the Josephson effect Jos74 , which are currently used as the basis for the standards of units of resistance and electric voltage in the SI system, i.e., the ohm Pay20 and the volt Tan15 . The discovery of the two-dimensional allotrope of carbon, graphene, made at the beginning of the 21st century Nov05 ; Zha05 allowed for the improvement of the Ohm standard based on the quantum Hall effect Pay20 . (Some peculiar features of the Josephson effect in graphene were also pointed out Tit06 ; Sal23 .) Moreover, it turned out that several material characteristics of graphene, such as the conductivity Kat06 ; Kat20 or visible light absorption Nai08 ; Sku10 , are given by the fundamental constants or dimensionless numerical coefficients. The sub-Poissonian shot noise (quantified by the Fano factor F=1/3F=1/3) Two06 ; Dan08 ; Ryc09 ; Lai16 and the anomalous Lorentz number Yos15 ; Cro16 ; Ryc21a ; YTT23 for charge-neutral graphene also can be regarded as examples of such characteristics. Although measurements of these quantities with metrological accuracy are not possible yet, the scientific community have undoubtedly gained unique opportunities to test a theoretical model, which is the effective two-dimensional Dirac-Weyl equation for monolayer graphene Sem84 ; DiV84 .

The author and Witkowski have recently find, using the effective Dirac equation, that for doped graphene samples of highly-symmetric shapes (namely, the rectangle with smooth edges and the Corbino disk) the conductance is reduced, whereas the shot noise is amplified, comparing to standard Sharvin values Ryc21b ; Ryc22 . The reduction (or amplification) is maximal when abrupt potential steps separate the sample area from the leads; for instance, the conductance G(π/4)GSharvinG\approx{}(\pi/4)\,G_{\rm Sharvin} (with GSharvin=g0kFW/πG_{\rm Sharvin}=g_{0}k_{F}W/\pi Sha65 ; Wee88 ; Gla88 , g0g_{0} the conductance quantum, kFk_{F} the Fermi wavenumber, and WW the sample width diskfoo ) for the rectangle or the narrow disk (i.e., the inner-to-outer radii ratio Ri/Ro1R_{\rm{}_{i}}/R_{\rm o}\approx{}1), G(4π)GSharvinG\approx{}(4-\pi)\,G_{\rm Sharvin} for the wide-disk limit (Ri/Ro1R_{\rm{}_{i}}/R_{\rm o}\ll{}1); the Fano factor F1/8F\approx{1/8} for the rectangle or the disk with Ri/Ro1R_{\rm{}_{i}}/R_{\rm o}\approx{}1, F0.1065F\approx{}0.1065 for the disk with Ri/Ro1R_{\rm{}_{i}}/R_{\rm o}\ll{}1. When the potential profile gets smoothen the above-listed sub-Sharvin values evolve towards GGSharvinG\approx{}G_{\rm Sharvin} and the Fano factor approaches the ballistic value of F0F\approx{}0. Later, the discussion in analytical terms was extended on the nonzero magnetic field case Ryc23 ; Ryc24 , showing that in a doped disk with Ri/Ro1R_{\rm{}_{i}}/R_{\rm o}\approx{}1 the vanishing conductance G0G\rightarrow{}0 (notice that in the disk geometry the edge states are absent and the current is blocked at sufficiently high field except from narrow resonances via Landau levels DaS09 ; Ryc10 ; Zen19 ; Sus20 ; Kam21 ) is accompanied by a non-trivial value of F0.55F\approx{}0.55.

Refer to caption
Figure 1: (a)–(e) Systems studied numerically in the work (schematic). (a) Constriction with zigzag edges containing a narrow rectangular section of the width WW and the length LL. (b) Corresponding potential profile. (c) Half Corbino disk (white area) with the inner radii R1R_{1} and the outer radii R2R_{2} attached to doped graphene leads with armchair edges (shaded areas). (d) Circular quantum dot of the radii RR. The electrostatic potential profile (not shown) is same as in (b), but the steps are placed in the two narrowest sections of ww width at a distance LL^{\prime}. (e) Circular quantum dot with a circular hole, of the radii rr, in the center and the remaining parametres same as in (d).

It is the purpose of this paper to extend the discussion of sub-Sharvin transport regime in graphene by going beyond the effective Dirac equation. In particular, we address the question how reallistic (irregular) edges of a nanosystem carved out of the honeycomb lattice affect transport characteritics? For this purpose, we perform computer simulations of quantum transport for selected systems depicted schematically in Fig. 1 modeled within the tight-binding Hamiltonian. The results show that sub-Sharvin characteristics are closely reconstracted for relatively short and wide systems; for longer and more complex system with multiple constrictions some less obvious scenarios (including the sub-Sharvin conductance accompanied by the shot-noise power resembling a chaotic cavity) can be observed.

The remaining parts of the paper are organized as follows. In Sec. II, we present the Landauer-Büttiker formalism for a generic nanoscopic system and key literature results following from the effective Dirac equation for graphene at the charge-neutrality point as well as in the sub-Sharvin regime. Higher charge-transfer cumulants for graphene at and away from the charge-neutrality point are also discussed in Sec. II. Statistical distributions of transmission probabilities for different quantum-transport regimes, including the sub-Sharvin transport regime in graphene, are described in Sec. III. The tight-binding model of graphene and our main results concerning the conductance and the Fano factor for selected nanosystems (see Fig. 1) are presented in Sec. IV. The conclusions are given in Sec. V.

Refer to caption
Figure 2: Physical suppositions behind the Landauer-Büttiker formalism. Top: Basic nanoscopic systems; from left: a quantum point contact (QPC) in semiconducting heterostructure, a carbon nanotube, and monoatomic quantum wire (each system is contacted by two electrodes and connected to a voltage source driving a current, as shown for QPC). Bottom: A theoretical model, containing the two macroscopic reservoirs (left and right) with fixed chemical potentials (μL\mu_{L}, μR\mu_{R}), waveguides with their numbers of normal modes (NLN_{L}, NRN_{R}), and the central region (dark square) for which transmission probabilities (TnT_{n}) need to be determined by solving a relevant quantum-mechanical wave equation.

II Landauer-Büttiker transport in nanoscopic systems and graphene

II.1 Remark on the origin of zero-temperature Landauer-Sharvin resistance

First, let’s look for a concise answer to the question: Where does electrical resistance come from at absolute zero?

In the familiar Drude model of electrical conduction Kit05 electrons are assumed to constantly bounce between heavier, stationary lattice ions, allowing one to express the material specific resistivity as a function of the electron’s effective mass, velocity, and the mean free path. In quantum-mechanical decription of solids, Drude model provides a reasonable approximation as long as the Fermi wavelength remains much shorter than electron’s mean free path and the conductor size.

The picture sketched above changes substantially when electic charge flows through a nanoscopic system, such as quantum point contact in semiconducting heterostructure Wee88 , a carbon nanotube Whi98 , or monoatomic quantum wire Agr03 (see Fig. 2, top part). Assuming for simplicity that such a system has no internal degrees of freedom leading to the degeneracy of quantum states, in other words — that in a sufficiently small energy range ΔE\Delta{}E we have at most one quantum state (level) — we note that the time of flight of an electron through the system is limited from below by the time-energy uncertainty relation

ΔtΔE.\Delta{}t\geqslant{}\frac{\hbar}{\Delta{}E}. (1)

Next, by linking the energy range ΔE\Delta{}E with the electrochemical potential difference in macroscopic electrodes (reservoirs) connected to the nanoscopic system (see Fig. 2, bottom part), we can write

ΔE=μLμR=eU,\Delta{}E=\mu_{L}-\mu_{R}=eU, (2)

where UU denotes the difference in electrostatic potential on both sides of the system, and is the elementary charge (without sign). Combining the above equations we obtain the limit for the electric current flowing through the system,

I=eΔte2U,I=\frac{e}{\Delta{}t}\leqslant{}\frac{e^{2}}{\hbar}U, (3)

which means that the electrical conductivity

G=IUe2.G=\frac{I}{U}\leqslant{}\frac{e^{2}}{\hbar}. (4)

We thus see that the uncertainty principle of energy and time leads to a finite value of the conductivity, and therefore to a nonzero value of the electrical resistance, of a nanoscopic system. By rigorous derivation, the upper bound in Eq. (4) is replaced by e2/he^{2}/h, introducing the Landauer-Sharvin resistance in noninteracting electron systems Sha65 ; Lan57 ; But85 . Obviously, many-body effects may alter this conclussion substantially. For instance, the resistivity of graphene sample may drop below the Landauer-Sharvin bound due to hydrodynamic effects Kum22 . In twisted bilayer graphene, both the interaction-driven insulating and superconducting (i.e., resistance-free) phases were observed Cao18a ; Cao18b ; Fid18 . These issues are, however, beyond the scope of the present wotk.

II.2 The Landauer-Büttiker formula

At a temperature close to absolute zero (T0T\rightarrow{}0) and in the limit of linear response, i.e., the situation in which the electrochemical potential difference also tends to zero (μLμR=eU0\mu_{L}-\mu_{R}=eU\rightarrow{}0), it can be shown that the electrical conductivity of a nanoscopic system is proportional to the sum of transition probabilities for the so-called normal modes in the leads Naz09 ,

G=g0nTn(EF),G=g_{0}\sum_{n}{}T_{n}(E_{F}), (5)

where g0g_{0} denotes the conductance quantum; namely, g0=2e2/hg_{0}=2e^{2}/h for systems exhibiting spin degeneracy (for graphene, we have g0=4e2/hg_{0}=4e^{2}/h due to the additional degeneracy — called valley degeneracy — related to the presence of two nonequivalent Dirac points in the dispersion relation). The probabilities (TnT_{n}) are calculated by solving (exactly or approximately) the corresponding wave equation (Schrödinger or Dirac) for a fixed energy, which, given the assumptions made, can be identified with the Fermi energy EFE_{F}. Importantly, we perform the calculations under the additional assumption that there are so-called waveguides between the macroscopic reservoirs and the nanoscopic system, for which we can provide (for a fixed value of EFE_{F}) solutions in the form of propagating waves, the number of which is NLN_{L} or NRN_{R}, for the left or right waveguide, respectively (see Fig. 2). We also assume that a wave that reaches the waveguide-reservoir interface is never reflected. It is worth noting that the sum appearing in formula (5) is the trace of the transmission matrix, the value of which does not depend on the choice of the basis; therefore, it can be expected that the result does not depend on how precisely we construct the aforementioned waveguides, which, it is worth emphasising, are an auxiliary construction that usually has no direct physical interpretation. (For the same reason, the result will be the same whether we consider scattering from left to right or in the opposite direction.)

As mentioned above, the details of the calculations (or computer simulations) leading to the determination of the probability values (TnT_{n}) will depend on the geometry of the system under consideration. If waveguides are modelled as strips of fixed width (WW), at the edges of which the wave function disappears, the normal modes have the form of plane waves planewfoo , for which the longitudinal component of the wave vector (kxk_{x}) is continuous and the normal component (kyk_{y}) is quantized according to the rule

ky(n)=πnW,n=1,2,.k_{y}^{(n)}=\frac{\pi{}n}{W},\ \ \ \ n=1,2,\dots. (6)

The calculations are particularly simple in cases where the central region (marked with a dark square in Fig. 2) differs from the leads only in that it contains an electrostatic potential that depends on the xx coordinate (oriented along the main axis of the system), for example in the form of a rectangular barrier. Then the transmission matrix has a diagonal form (no scattering between normal modes occurs), and in special cases, such as the rectangular barrier mentioned above, but also e.g. the parabolic potential considered by Kemble in 1935 Kem35 , it is possible to provide compact analytical formulas.

We will not present the exact results here, but only point out that for solutions obtained by the mode-matching method for the Schrödinger equation, one can write approximately

Tn=T(ky(n)){1if kykF,0if ky>kF,T_{n}=T(k_{y}^{(n)})\approx\begin{cases}1\ \ \text{if }\ k_{y}\leq{}k_{F},\\ 0\ \ \text{if }\ k_{y}>k_{F},\end{cases} (7)

which we write more briefly as TnΘ(kFky(n))T_{n}\approx\Theta(k_{F}-k_{y}^{(n)}), with Θ(x)\Theta(x) denoting the Heaviside step function. In Eq. (7) we introduce the wave vector kFk_{F} corresponding to the Fermi energy EFE_{F} (assuming for simplicity that the dispersion relation is isotropic) calculated with respect to the top of the potential barrier in the central region. Furthermore, assuming that there are many modes for which ky(n)<kFk_{y}^{(n)}<k_{F} (which occurs if kFW1k_{F}W\gg{}1), and therefore the summation in Eq. (5) can be replaced to a good approximation by integration, we obtain — via Eqs. (6) and (7) — the result known in the literature as the Sharvin conductance Sha65

GSharving0kFWπ.G_{\rm Sharvin}\approx{}g_{0}\frac{k_{F}W}{\pi}. (8)

It is worth noting that the reasoning leading to Eq. (8) can be relatively easily applied to the case where the electrostatic potential in the central region is approximately constant and the width of the conducting region is a function of the position along the longitudinal axis (xx), changing slowly enough that the scattering between normal modes can be neglected. The above-mentioned case is the so-called quantum point contact (QPC), shown schematically in Fig. 2 (top part), which can be realized in semiconductor heterostructures hosting a two-dimensional electron gas (2DEG) Naz09 .

II.3 Shot noise and counting statistics

The second quantity, besides electrical conductivity, that characterizes nanoscopic systems at temperatures close to absolute zero is the shot-noise power. For the sake of brevity, let us point out the basic facts: First, the electric charge QQ flowing through the system shown schematically in Fig. 2 (lower part) in a short time interval Δt\Delta{}t is a random variable. Second, the expectation value of such a variable is closely related to the electrical conductivity GG in the linear-response limit,

Q=GUΔt(U0).\langle{}Q\rangle=GU\Delta{}t\ \ \ \ (U\rightarrow{}0). (9)

The reason the measured value of QQ fluctuates at successive time intervals is due to the discrete (granular) nature of the electric charge.

Assuming (for the moment) that electrons jump from one reservoir to another completely independently, we conclude that the charge flow is a Poisson process, or more precisely, that the quantity Q/eQ/e follows the Poisson distribution; the variance is therefore proportional to the expectation value given by Eq. (9),

Q2Q2Poisson=eQ=eUΔtg0nTn.\left\langle{}Q^{2}-\langle{}Q\rangle^{2}\right\rangle_{\rm Poisson}=e\langle{}Q\rangle=eU\Delta{}tg_{0}\sum_{n}{}T_{n}. (10)

More generally, mm-th central moment can be written as

QmPoisson(QQ)mPoisson=em1Q,\langle\langle{}Q^{m}\rangle\rangle_{\rm Poisson}\equiv\left\langle{}\left(Q-\langle{}Q\rangle\right)^{m}\right\rangle_{\rm Poisson}=e^{m-1}\langle{}Q\rangle, (11)

with the integer m1m\geqslant{}1.

The Fano factor, quantifying the shot-noise power, is defined as the ratio of the actual measured variance of the charge flowing through the system to the variance given by Eq. (10), or more precisely

F=Q2Q2Q2Q2Poisson=1nTn2nTn.F=\frac{\left\langle{}Q^{2}-\langle{}Q\rangle^{2}\right\rangle}{\left\langle{}Q^{2}-\langle{}Q\rangle^{2}\right\rangle_{\rm Poisson}}=1-\frac{\sum_{n}{}T_{n}^{2}}{\sum_{n}{}T_{n}}. (12)

(For compact derivation, see e.g. Ref. Naz09 .) In the following, we have limited our considerations to long time intervals such that eUΔteU\Delta{}t\gg{}\hbar; hence FF characterizes the zero-frequency noise, not to be confused with the celebrated 1/f1/f noise in electronic systems Tak93 . A generalization of Eq. (12) for finite times (and nonzero temperatures) is also possible Sch07 .

In particular, it follows from Eq. (12) that the Poisson limit (F1F\rightarrow{}1) is realized in the case of a tunnel junction, for which we have Tn1T_{n}\ll{}1 for each nn. This is a completely different case than the ballistic system considered above, which exhibits Sharvin conductance; then, replacing the summation with integration as before and using the approximation given by Eq. (7), we obtain

FSharvin1𝑑ky(Θ(kFky))2𝑑kyΘ(kFky)0.F_{\rm Sharvin}\approx{}1-\frac{\int{}dk_{y}\left({\Theta}(k_{F}-k_{y})\right)^{2}}{\int{}dk_{y}{}\,{\Theta}(k_{F}-k_{y})}\approx{}0. (13)

In general, for fermionic systems we always have 0<F<10<F<1; the factor 1Tn1-T_{n} appearing in the numerator in Eq. (12) is a consequence of the Pauli exclusion principle. In the case of the idealized ballistic system we have F=0F=0, see Eq. (13), which means that the electron count (Q/eQ/e) does not fluctuate with time. One could say that the electrons avoid each other so much that they "march" at equal intervals. (Of course, this is only possible at absolute zero temperature, otherwise additional thermal noise appears, i.e. the Nyquist-Johnson noise proportional to the conductivity value, whose influence we have ignored here; see Ref. Naz09 .)

In an attempt to determine higher charge cumulants, it is convenient to introduce characteristic function

Λ(χ)=exp(iχQ/e),\Lambda(\chi)=\left\langle\,\exp(i\chi{Q}/e)\,\right\rangle, (14)

such that

Qm(QQ)m=emmlnΛ(χ)(iχ)m|χ=0.\langle\langle{}Q^{m}\rangle\rangle\equiv\left\langle{}\left(Q-\langle{}Q\rangle\right)^{m}\right\rangle=e^{m}\left.\frac{\partial^{m}{}\ln\Lambda(\chi)}{\partial(i\chi)^{m}}\right|_{\chi=0}. (15)

Assuming U>0U>0 for simplicity, we arrive at the Levitov-Lesovik formula Naz09 ; Sch07

lnΛ(χ)=g0UΔtenln[1+Tn(eiχ1)],\ln\Lambda(\chi)=\frac{g_{0}U\Delta{t}}{e}\sum_{n}\ln\left[1+T_{n}\left(e^{i\chi}-1\right)\right], (16)

expressing the full counting for noninteracting fermions.

Substitution of the above into Eq. (15) with m=1m=1 and m=2m=2 reproduces (respectively) Eqs. (5) and (12). Analogously, for m=3m=3 and m=4m=4, we get

R3\displaystyle R_{3} Q3Q3Poisson=(nTn3nTn2+2nTn3)/nTn,\displaystyle\equiv\frac{\langle\langle{Q^{3}}\rangle\rangle}{\langle\langle{Q^{3}}\rangle\rangle_{\rm Poisson}}=\left(\sum_{n}{}T_{n}-3\,\sum_{n}{}T_{n}^{2}+2\,\sum_{n}{}T_{n}^{3}\right)\Big{/}\sum_{n}{}T_{n}, (17)
R4\displaystyle R_{4} Q4Q4Poisson=(nTn7nTn2+12nTn36nTn4)/nTn.\displaystyle\equiv\frac{\langle\langle{Q^{4}}\rangle\rangle}{\langle\langle{Q^{4}}\rangle\rangle_{\rm Poisson}}=\left(\sum_{n}{}T_{n}-7\,\sum_{n}{}T_{n}^{2}+12\,\sum_{n}{}T_{n}^{3}-6\,\sum_{n}{}T_{n}^{4}\right)\Big{/}\sum_{n}{}T_{n}. (18)

For the Sharvin regime, see Eq. (7),

(R3)Sharvin(R4)Sharvin0.\left(R_{3}\right)_{\rm Sharvin}\approx\left(R_{4}\right)_{\rm Sharvin}\approx 0. (19)
Refer to caption
Figure 3: (a) Rectangular graphene sample (white area) of the width WW contacted to the leads (dark areas) at a distance LL. The coordinate system (x,y)(x,y) is also shown. Scattering of Dirac electrons at a sample-lead interface for the incident angle θ\theta is characterized by the transmission (T1T_{1}) and the reflection (R1R_{1}) coefficients given by Eq. (29). (b) Transmission probability for a double barrier [see Eq. (30)] as a function of the transverse momentum kyk_{y} and (c) the corresponding distribution of transmission probabilities at the Dirac point kF=0k_{F}=0 (with kF=|E|/vFk_{F}=|E|/\hbar{}v_{F}). (d,e) Same as (b,c) but the doping fixed at kFL=25k_{F}L=25. Blue lines represent the exact results, black lines depict the approximation {Tky}incoh\{T_{k_{y}}\}_{\rm incoh} given by Eq. (41). Inset in (e) shows the integrated distribution TTT=(π/kFW)0T𝑑TTρ(T)\langle{}T^{\prime}\rangle_{T^{\prime}\leqslant{}T}=(\pi/k_{F}W)\int_{0}^{T}dT^{\prime}T^{\prime}\rho(T^{\prime}) for both the exact ρ(T)\rho(T) [blue line] and the approximation given by Eq. (61) [black line]. The sub-Sharvin value of T=π/4\langle{}T\rangle=\pi/4 is depicted with dashed horizontal line.

II.4 Scattering of Dirac fermions in two dimensions

Using the introductory information gathered above, we will now calculate — with some additional simplifying assumptions — the electrical conductivity as well as the higher charge cimulants of a graphene strip. The effective wave equation for itinerant electrons in this two-dimensional crystal is the Dirac-Weyl equation, the detailed derivation of which can be found, e.g., in Katsnelson’s textbook Kat20 , and which can be written in the form

[vF𝒑𝝈+V(x)]Ψ=EΨ,\left[v_{F}\,{\boldsymbol{p}}\cdot{\boldsymbol{\sigma}}+V(x)\right]\Psi=E\Psi, (20)

where the energy-independent Fermi velocity is given by vF=3t0a/(2)v_{F}=\sqrt{3}t_{0}a/(2\hbar), where t02.7eVt_{0}\approx{}2.7\,{\rm eV} denotes the nearest-neighbor hopping integral in the graphene plane and a=0.246nma=0.246\,{\rm nm} is the lattice constant (as a result, the approximate value of vFv_{F} is about 106m/s10^{6}\,{\rm m/s}, which is several times lower than typical Fermi velocities in metals). The remaining symbols in Eq. (20) are the quantum mechanical momentum operator 𝒑=i(x,y){\boldsymbol{p}}=-i\hbar\left(\partial_{x},\partial_{y}\right) (the notation j\partial_{j} here means differentiation with respect to the selected coordinate, j=x,yj=x,y), 𝝈=(σx,σy){\boldsymbol{\sigma}}=\left(\sigma_{x},\sigma_{y}\right) is a vector composed of Pauli matrices valleyfoo , and the electrostatic potential energy V(x)V(x) is assumed to depend only on the position along the principal axis of the system.

The above assumptions imply that we can look for solutions to Eq. (20) in the form of a two-component (i.e., spinor) wave function

Ψ=(ϕaϕb)eikyy,\Psi=\begin{pmatrix}\phi_{a}\\ \phi_{b}\end{pmatrix}e^{ik_{y}{}y}, (21)

where ϕa\phi_{a} and ϕb\phi_{b} are functions of xx. By substituting the above ansatz into Eq. (20) we obtain a system of ordinary differential equations

ϕa\displaystyle\phi_{a}^{\prime} =kyϕa+iEV(x)vFϕb,\displaystyle=k_{y}\phi_{a}+i\frac{E-V(x)}{\hbar{}v_{F}}\phi_{b}, (22)
ϕb\displaystyle\phi_{b}^{\prime} =iEV(x)vFϕakyϕb,\displaystyle=i\frac{E-V(x)}{\hbar{}v_{F}}\phi_{a}-k_{y}\phi_{b}, (23)

where the primes on the left-hand side denote derivatives with respect to xx. We see that in the system of Eqs. (22), (23) the quantities kyk_{y} and EE play the role of parameters on which the solutions depend (in the following, when calculating, among others, the electrical conductivity, we will identify the electron’s energy with the Fermi energy by setting E=EFE=E_{F}).

At this point it is worth to comment on the problem of quantizing the value of the transverse momentum (kyk_{y}) in Eqs. (22), (23). Assuming that the component of the current density perpendicular to the axis of the graphene strip disappears at its edges (i.e., for y=0y=0 and y=Wy=W, see Fig. 3(a)), what is known as the so-called mass confinement Ber87 , we get a slightly different quantization than in the case of the Schrödinger system, see Eq. (6), namely

ky(n)=π(n+1/2)W,n=0,1,2,.k_{y}^{(n)}=\frac{\pi{}(n+1/2)}{W},\ \ \ \ n=0,1,2,\dots. (24)

In practice, however, the assumptions made in the following part mean that when calculating measurable quantities (GG, FF, etc.) we will approximate the sums appearing in Eqs. (5), (12), (17), (18), with integrals with respect to dkydk_{y}; the quantization change described above is therefore insignificant for further considerations.

The solution of the system of Eqs. (22), (23) is particularly simple in the case if the electrostatic potential energy, i.e. the function V(x)V(x), is piecewise constant. Then, the solutions in individual sections (i.e., areas where V(x)V(x) is constant) have the form of plane waves. For instance, for E>V(x)E>V(x) waves traveling in the positive (+)(+) and negative ()(-) directions along the xx axis, look as follows

ϕ(+)=(1eiθ)eikxx,ϕ()=(1eiθ)eikxx,\phi^{(+)}=\begin{pmatrix}1\\ e^{i\theta}\end{pmatrix}e^{ik_{x}{}x},\ \ \ \ \phi^{(-)}=\begin{pmatrix}1\\ -e^{-i\theta}\end{pmatrix}e^{-ik_{x}{}x}, (25)

where we have defined

eiθ\displaystyle e^{i\theta} =(kx+iky)/kF,\displaystyle=(k_{x}+ik_{y})/k_{F},
kF\displaystyle k_{F} =(EV(x))/vF,\displaystyle=\left(E-V(x)\right)/\hbar{}v_{F}, (26)
and kx\displaystyle\text{and }\ \ \ k_{x} =kF2ky2.\displaystyle=\sqrt{k_{F}^{2}-k_{y}^{2}}.

For E<V(x)E<V(x), propagating-wave solutions also exist (this is, by the way, the main difference between the solutions of the massless Dirac equation and the Schrödinger equation, which leads in particular to the phenomenon known as Klein tunneling Rob12 ; Gut16 ) and differ from those given in Eq. 25 only in some signs. We leave the straightforward derivation to the reader.

At the interface of regions differing in the (locally constant) value of V(x)V(x), we perform a matching of wave functions, which for the two-dimensional Dirac equation reduces to solving the continuity conditions for both spinor components matchfoo . For instance, if we consider the scattering from the right side of the discontinuity to the left side, we write

tϕ(L,)=ϕ(R,)+rϕ(R,+),t\phi^{(L,-)}=\phi^{(R,-)}+r\phi^{(R,+)}, (27)

where the spinor functions with indices LL and RR differ in the values of kFk_{F} and kxk_{x} [see Eqs. (25), (26)], but are characterized by the same value of kyk_{y}. Since the considerations concern the interface between the graphene sample and the graphene region covered with a metal electrode (see Fig. 3(a)), the calculations can be simplified by adopting the model of a heavily doped electrode, in which we set V(x)=VV(x)=-V_{\infty}, where VV_{\infty}\rightarrow\infty; we can then write the wave functions on the left in asymptotic form

ϕ(L,±)(1±1),\phi^{(L,\pm)}\simeq\begin{pmatrix}1\\ \pm{}1\end{pmatrix}, (28)

where we have omitted the phase factor, which is not important for further considerations. After substituting the above into Eq. (27), the calculations are straightforward; we now present the results for the transition and reflection probabilities

T1=|t|2=2cosθ1+cosθ,R1=|t|2=1cosθ1+cosθ,T_{1}=|t|^{2}=\frac{2\cos\theta}{1+\cos\theta},\ \ \ \ R_{1}=|t|^{2}=\frac{1-\cos\theta}{1+\cos\theta}, (29)

which turn out to depend only on the angle of incidence θ\theta of the plane wave, or — more precisely — on the value of cosθ=1(ky/kF)2\cos\theta=\sqrt{1-(k_{y}/k_{F})^{2}}. In particular, we see that for θ=0\theta=0 we have T1=1T_{1}=1 (and R1=0R_{1}=0), which is a manifestation of the Klein tunneling mentioned above (let us emphasize that the potential barrier considered here has an infinite height).

The probability of passing through the entire graphene sample, i.e., through two electrostatic potential steps occurring at the sample-lead interface (see Fig. 3(a)), is most easily calculated using the double-barrier formula, the clear derivation of which can be found, e.g., in the Datta’s handbook Dat97

T12=T1T21+R1R22R1R2cosϕ,T_{12}=\frac{T_{1}{}T_{2}}{1+R_{1}R_{2}-2\sqrt{R_{1}R_{2}}\cos\phi}, (30)

where a phase shift

ϕ=kxL=LkF2ky2,\phi=k_{x}L=L\sqrt{k_{F}^{2}-k_{y}^{2}}, (31)

related to the propagation of a plane wave along the main axis xx, is introduced. (Note here that the phase shift introduced in this manner also implies the assumption that any reflections from the side edges of the system do not change the value of kyk_{y}; in practice, this implies that we restrict our considerations to systems for which WLW\gg{}L.) Assuming barrier symmetry, T2=T1T_{2}=T_{1}, R2=R1R_{2}=R_{1}, and substituting the formulas given in Eq. (29), we can now write T12T_{12} explicitly as a function of kyk_{y} and EE,

T12=Tky(E)=[1+(kyϰ)2sin2(ϰL)]1,T_{12}=T_{k_{y}}(E)=\left[1+\left(\dfrac{k_{y}}{\varkappa}\right)^{2}\sin^{2}\left(\varkappa{}\,L\right)\right]^{-1}, (32)

where

ϰ={kF2ky2,for |ky|kF,iky2kF2,for |ky|>kF,\varkappa=\begin{cases}\sqrt{k_{F}^{2}-k_{y}^{2}},&\text{for }\ |k_{y}|\leqslant{}k_{F},\\ i\sqrt{k_{y}^{2}-k_{F}^{2}},&\text{for }\ |k_{y}|>k_{F},\\ \end{cases} (33)

and the Fermi wave vector, assuming V(x)=0V(x)=0 for the sample region, is equal to kF=|E|/(vF)k_{F}=|E|/(\hbar{}v_{F}). The absolute value in the last expression arises from the fact that formulas in Eq. (29) and the following results are identical for E<0E<0; we leave the verification of this property to the reader.

II.5 The conductivity, shot noise, and higher cumulants for ballistic graphene strip

The physical consequences of the above expression for the transition probabilities Tky(E)T_{k_{y}}(E), see Eqs. (32) and (33), are now discussed for two physical situations: a charge-neutral sample (kF=0k_{F}=0) and the Sharvin limit (kFW1k_{F}W\gg{}1). (Unless otherwise stated, we also assume geometry with long, parallel sample-lead interfaces and WLW\gg{}L.)

In the first case (kF=0k_{F}=0) we obtain ϰ=i|ky|\varkappa=i|k_{y}| and can use the identity sin(ix)=isinhx\sin(ix)=i\sinh x, resulting in a surprisingly simple expression

Tky(0)=1cosh2(kyL),T_{k_{y}}(0)=\frac{1}{\cosh^{2}(k_{y}L)}, (34)

visualized in Fig. 3(b). In the wide-sample limit, WLW\gg{}L, the sums appearing in the formulas for Landauer conductance GG [see Eq. (5)], Fano factor FF [Eq. (12)], and higher cumulants R3R_{3}, R4R_{4} [Eqs. (17) and (18)] can be approximated with integrals [see also Eq. (24)], leading to

nTn(0)\displaystyle\sum_{n}{}T_{n}(0) Wπ0𝑑kyTky(0)=WπL,\displaystyle\approx{}\frac{W}{\pi}\int_{0}^{\infty}dk_{y}\,T_{k_{y}}(0)=\frac{W}{\pi{}L}, (35)
n[Tn(0)]2\displaystyle\sum_{n}{}\left[T_{n}(0)\right]^{2} Wπ0𝑑ky(Tky(0))2=23WπL,\displaystyle\approx{}\frac{W}{\pi}\int_{0}^{\infty}dk_{y}\,\left(T_{k_{y}}(0)\right)^{2}=\frac{2}{3}\frac{W}{\pi{}L}, (36)

or, more generally,

n[Tn(0)]mW2πLΓ(m)Γ(m+1/2)for m>0,\sum_{n}{}\left[T_{n}(0)\right]^{m}\approx{}\frac{W}{2\sqrt{\pi}{}\,L}\,\frac{\Gamma(m)}{\Gamma(m+1/2)}\ \ \ \ \text{for }\ m>0, (37)

where Γ(x)\Gamma(x) is the Euler gamma function. To facilitate future comparisons with other transport regimes, we will additionally define

TmkF=0=L0𝑑ky(Tky(0))m=πΓ(m)2Γ(m+12),\langle{}T^{m}\rangle_{k_{F}=0}=L\int_{0}^{\infty}dk_{y}\,\left(T_{k_{y}}(0)\right)^{m}=\frac{\sqrt{\pi}\,\Gamma(m)}{2\Gamma(m+\frac{1}{2})}, (38)

such that TkF=0=1\langle{}T\rangle_{k_{F}=0}=1. Taking into account the graphene-specific fourfold degeneracy of states due to the presence of spin and valley degrees of freedom (the conductance quantum is therefore g0=4e2/hg_{0}=4e^{2}/h), we obtain

G4e2πhWL,F123=13,\displaystyle G\approx\frac{4e^{2}}{\pi{}h}\frac{W}{L},\ \ \ \ F\approx 1-\frac{2}{3}=\frac{1}{3}, (39)
R3115,R45512.\displaystyle R_{3}\approx\frac{1}{15},\ \ \ \ R_{4}\approx{}-\frac{5}{512}. (40)

The value of GW/LG\propto{}W/L (instead of GWG\propto{}W, as in a typical ballistic system) means that charge-neutral graphene exhibits universal specific conductivity, σ0=4e2/(πh)\sigma_{0}=4e^{2}/(\pi{}h), the value of which is additionally determined only by the universal constants of nature. The value of the Fano factor F=1/3F=1/3 is also not accidental, as it is a value characteristic for ohmic (disordered) conductors. (The same applies to higher cumulants.) In the context of graphene, the term pseudodiffusive conductivity is often used to emphasize that this ballistic system perfectly emulates an ohmic conductor within the appropriate parameter range. It should be emphasized that the first two theoretical values, given in Eq. (39) and originally derived in Refs. Kat06 (conductance) and Two06 (Fano factor), have been experimentally confirmed with satisfactory accuracy in 2008 Dan08 . (For the comprehensive theoretical discussion of full counting statistics for graphene at the Dirac point, see Ref. Sch10 .)

Refer to caption
Figure 4: Conductance (a), Fano factor (b), third (c), and fourth (d) charge-transfer cumulant for graphene strip dislayed as functions of the Fermi momentum (solid blue lines). The aspect ratio is fixed at W/L=10W/L=10. Dashed black line in (a) depicts the Sharvin conductance GSharvin=g0kFW/πG_{\rm Sharvin}=g_{0}k_{F}W/\pi, with g0=4e2/hg_{0}=4e^{2}/h; the sub-Sharvin values, given by Eqs. (44), (51) are depicted with solid black lines in all panels. Short purple line (a–d) marks the pseudodiffufive value, see Eqs. (39), (40), approached for kF0k_{F}\rightarrow{}0. Wide orange lines (b–d) depict the values following from the approximated distribution of transmission probabilities ρapprox(T)\rho_{\rm approx}(T), see Eq. (61).
Refer to caption
Figure 5: (a–d) Same as Fig. 4 but for the Corbino disk, see inset in (a), with the outer-to-inner radii ratio Ro/Ri=5R_{\rm o}/R_{\rm i}=5. Solid blue lines mark the exact results following from Eqs. (56), (II.6). Remaining lines mark the sub-Sharvin values relevant for the thin-disk limit Ri/Ro1R_{\rm i}/R_{\rm o}\rightarrow{}1 [solid black] and for the narrow-opening limit, Ri/Ro0R_{\rm i}/R_{\rm o}\rightarrow{}0, see Eq. (55) [dashed green].

In the Sharvin limit (kFW1k_{F}W\gg{}1) the situation looks a bit different. We can then assume that the contribution of modes for which ky>kFk_{y}>k_{F} (i.e., evanescent modes) is negligible and limit the considerations to kykFk_{y}\leqslant{}k_{F}. Next, we notice that as the values of Tky(E)T_{k_{y}}(E) (or their powers) are summed, the sin2(LkF2ky2)\sin^{2}\left(L\sqrt{k_{F}^{2}-k_{y}^{2}}\right) term of Eq. (32) oscillates rapidly, especially as kyk_{y} approaches kFk_{F}. Therefore, it seems reasonable to replace the sine argument with a random phase and average the result, which leads to the following approximation

Tky(E){Tky}incoh\displaystyle T_{k_{y}}(E)\approx\{T_{k_{y}}\}_{\rm incoh} =1π0πdφ1+(ky2/ϰ2)sin2φ\displaystyle=\frac{1}{\pi}\int_{0}^{\pi}\frac{d\varphi}{1+\left(k_{y}^{2}/\varkappa^{2}\right)\sin^{2}\varphi}
=1(ky/kF)2,\displaystyle=\sqrt{1-\left(k_{y}/k_{F}\right)^{2}}, (41)

where we used the table integral Ryz-2-553-3

I(a,b)=12πππdua+bcosu=1a2b2,fora>|b|,I(a,b)=\frac{1}{2\pi}\int_{-\pi}^{\pi}\frac{du}{a+b\cos{}u}=\frac{1}{\sqrt{a^{2}-b^{2}}},\ \ \ \ \text{for}\ a>|b|, (42)

substituting

u\displaystyle u =2φ,\displaystyle=2\varphi,
a\displaystyle a =112η21η2,b=a1=12η21η2,\displaystyle=\frac{1-\frac{1}{2}\eta^{2}}{1-\eta^{2}},\ \ \ \ b=a-1=\frac{\frac{1}{2}\eta^{2}}{1-\eta^{2}}, (43)
with η\displaystyle\text{with }\ \eta =ky/kF.\displaystyle=k_{y}/k_{F}.

The comparison between the approximation given in Eq. (41) and the actual Tky(E)T_{k_{y}}(E), see Eqs. (32), (33), for kFL=25k_{F}L=25, is presented in Fig. 3(d).

Eq. (41) is essentially the Dirac version of Eq. (7) describing a standard ballistic system; when calculating the Landauer conductance, we can again approximate the summation by integration and obtain

Gg0Wπ0kF𝑑ky{Tky}incoh=π4GSharvin,G\approx{}\frac{g_{0}W}{\pi}\int_{0}^{k_{F}}dk_{y}\,\{T_{k_{y}}\}_{\rm incoh}=\frac{\pi}{4}G_{\rm Sharvin}, (44)

where we recall the value of Sharvin conductance given in Eq. (8). The prefactor π/4\pi/4 is a consequence of the fact that in the last expression in Eq. (41), where previously there was a step function Θ(kFky)\Theta(k_{F}-k_{y}), a term describing an arc of a circle has appeared; the conductance of graphene beyond the charge-neutrality point is therefore reduced compared to a typical ballistic system.

Interestingly, in deriving Eq. (44) we did not explicitly assume, as in Eq. (39), that the width to length ratio of the sample is W/L1W/L\gg{}1; hypothetically, the result given in Eq. (44) can therefore be applied whenever the condition kFW1k_{F}W\gg{}1 is satisfied, regardless of the value of W/LW/L. In practice, however, it is difficult to imagine that the double-barrier transmission formula, Eq. (30), which is the basis of the entire reasoning, could be applied to samples that do not satisfy the W/L1W/L\gg{}1 condition. It seems that in the case of graphene samples with LWL\gtrsim{}W, hard-to-control edge effects can significantly alter the conductivity Mia07 . We will address this issue later in this paper, but first let us calculate the approximate values of the Fano factor and higher cumulants in the Sharvin limit.

In order to construct the approximation analogous to this in Eq. (41), but for Tky2T_{k_{y}}^{2}, it is sufficient to calculate

{Tky2}incoh\displaystyle\{T_{k_{y}}^{2}\}_{\rm incoh} =1π0πdφ[1+(ky2/ϰ2)sin2φ]2\displaystyle=\frac{1}{\pi}\int_{0}^{\pi}\frac{d\varphi}{\left[1+\left(k_{y}^{2}/\varkappa^{2}\right)\sin^{2}\varphi\right]^{2}}
=1η2[112η2],\displaystyle=\sqrt{1-\eta^{2}}\left[1-\frac{1}{2}\eta^{2}\right], (45)

where we used the first derivative of I(a,b)I(a,b), see Eqs. (42) and (43), with respect to aa. More generally, the mm-th power of TkyT_{k_{y}} can be approximated by

{Tkym}incoh\displaystyle\{T_{k_{y}}^{m}\}_{\rm incoh} =1π0πdφ[1+(ky2/ϰ2)sin2φ]m=(1)m1(m1)!m1am1I(a,b)\displaystyle=\frac{1}{\pi}\int_{0}^{\pi}\frac{d\varphi}{\left[1+\left(k_{y}^{2}/\varkappa^{2}\right)\sin^{2}\varphi\right]^{m}}=\frac{(-1)^{m-1}}{(m-1)!}\frac{\partial^{m-1}}{\partial{}a^{m-1}}\,I(a,b)
=2m1Γ(m12)am1πΓ(m)(a2b2)m1/2F12(1m2,1m2;32m;1b2a2),\displaystyle=\frac{2^{m-1}\Gamma(m-\frac{1}{2})a^{m-1}}{\sqrt{\pi}\,\Gamma(m)(a^{2}-b^{2})^{m-1/2}}\,{}_{2}F_{1}\left(1-\frac{m}{2},\frac{1-m}{2};\frac{3}{2}-m;1-\frac{b^{2}}{a^{2}}\right), (46)
=2m1Γ(m12)πΓ(m)1η2zm+1F12(1m2,1m2;32m;z),with z=1η2(112η2)2,\displaystyle=\frac{2^{m-1}\Gamma(m-\frac{1}{2})}{\sqrt{\pi}\,\Gamma(m)}\sqrt{1-\eta^{2}}\,z^{-m+1}\,{}_{2}F_{1}\left(1-\frac{m}{2},\frac{1-m}{2};\frac{3}{2}-m;z\right),\ \ \ \ \text{with }\ z=\frac{1-\eta^{2}}{(1-\frac{1}{2}\eta^{2})^{2}},

where F12(α,β;γ;z){}_{2}F_{1}(\alpha,\beta;\gamma;z) is the hypergeometric function Abr65 . (Notice that for a positive integer mm, α=1m2\alpha=1-\frac{m}{2} or β=1m2\beta=\frac{1-m}{2} is a non-positive integer, so the function reduces to a polynomial of zz; after multiplying by zm+1z^{-m+1}, the resulting expression can be further simplified to a degree 2m22m-2 polynomial of the variable η\eta.) For m=1m=1 and m=2m=2, the above reproduces the results of Eqs. (41) and (45), respectively. The next two expressions are

{Tky3}incoh\displaystyle\{T_{k_{y}}^{3}\}_{\rm incoh} =1η2(1η2+38η4),\displaystyle=\sqrt{1-\eta^{2}}\left(1-\eta^{2}+\frac{3}{8}\eta^{4}\right), (47)
{Tky4}incoh\displaystyle\{T_{k_{y}}^{4}\}_{\rm incoh} =1η2(1η22)(1η2+58η4).\displaystyle=\sqrt{1-\eta^{2}}\left(1-\frac{\eta^{2}}{2}\right)\left(1-\eta^{2}+\frac{5}{8}\eta^{4}\right). (48)

Setting [Tky(E)]m{Tkym}incoh[T_{k_{y}}(E)]^{m}\approx{}\{T_{k_{y}}^{m}\}_{\rm incoh} for m=1,,4m=1,\dots,4, and approximating the summations occuring in Eqs. (12), (17), and (18) by integrations, namely,

n[Tn(E)]m\displaystyle\sum_{n}{}\left[T_{n}(E)\right]^{m} kFWπ{Tkym}incoh\displaystyle\approx{}\frac{k_{F}W}{\pi}\left\langle\{T_{k_{y}}^{m}\}_{\rm incoh}\right\rangle (49)
with {Tkym}incoh\displaystyle\text{with }\ \left\langle\{T_{k_{y}}^{m}\}_{\rm incoh}\right\rangle =01𝑑η{Tkym}incoh,\displaystyle=\int_{0}^{1}d\eta\,\{T_{k_{y}}^{m}\}_{\rm incoh}, (50)

we obtain

F18,R3123,R45512.F\approx{}\frac{1}{8},\ \ \ \ R_{3}\approx{}-\frac{1}{23},\ \ \ \ R_{4}\approx{}-\frac{5}{512}. (51)

(For the first four numerical values of {Tkym}incoh\langle\{T_{k_{y}}^{m}\}_{\rm incoh}\rangle, see Table 1.)

The surprising (non-zero) value of the shot noise in Eq. (51) is close to the experimental results obtained by Danneau et. al. Dan08 , which are in the range of F=0.10÷0.15F=0.10\div 0.15. (The aspect ratio of the sample used in this experiment was W/L=24W/L=24.) It should be emphasized that measuring the shot noise of nanoscopic devices containing components of different materials is rather challenging; there are also results in the literature that suggest that the dependence of the shot noise on the system filling is weak, with the value always close to the pseudodiffusive F=1/3F=1/3 Dic08 . Measurements of higher charge cumulants are so far missing.

In Fig. 4, the approximations for GG, FF, R3R_{3}, and R4R_{4}, both for kF=0k_{F}=0 and for kFW1k_{F}W\gg{}1, are compared with and the actual values following from Eqs. (32), (33) for Tky(E)T_{k_{y}}(E). Briefly speaking, the higher cumulant is considered, the larger value of kFWk_{F}W is necessary to observe the convergence to the sub-Sharvin limit; however, for W/L=10W/L=10 and for the heavily-doped leads, kFW5k_{F}W\gtrsim{}5 is sufficient. The discussion of more realistic situations (finite doping in the leads, other sample shapes) is presented later in this paper.

II.6 The narrow-opening limit

Using the conformal mapping technique Ryc09 ; Gui08 , it can be shown that for charge-neutral graphene (kF=0k_{F}=0), the pseudodiffusive values given in Eqs. (37), (39), (40) are essentially valid for an arbitrary sample shape, provided that the prefector W/LW/L (if present) is replaced by an appropriate geometry-dependent factor defined by the conformal transformation. In particular, when mapping the rectangle onto the Corbino disk, one needs to substitute W/L2π/log(Ro/Ri)W/L\rightarrow{}2\pi/\log(R_{\rm o}/R_{\rm i}), where RoR_{\rm o} and RiR_{\rm i} are the outer and inner disk radii (respectively), see Fig. 5(a). An additional condition is that the system must be in the multimode regime, i.e. log(Ro/Ri)1\log(R_{\rm o}/R_{\rm i})\ll{}1 (or RiRiR_{\rm i}\approx{}R_{\rm i}) in the disk case. Otherwise, if RiRoR_{\rm i}\ll{}R_{\rm o}, a nonstandard tunneling behavior is observed, with GRi/RoG\propto{}R_{\rm i}/R_{\rm o} and F1F\rightarrow{}1 Ryc09 . (Since the transport is governed by a single mode, we also have R31R_{3}\rightarrow{}1 and R41R_{4}\rightarrow{}1 in such a case.)

However, in the Sharvin limit (kFRi1k_{F}{}R_{\rm i}\gg{}1 in the disk case), a different set of universal charge-transport characteristics is predicted Ryc22 . Regardless of the exact size or shape of the outer sample-lead interface, one can assume that the double-barrier formula, Eq. (30), is still applicable and that T21T_{2}\approx{}1 and R2=1T20R_{2}=1-T_{2}\approx{}0 due to the Klein tunneling. Therefore, T12T1T_{12}\approx{}T_{1}, the role of a phase shift ϕ\phi is negligible, and one can write — for the wave leaving the inner lead with the total angular momentum j\hbar{}j (with j=±1/2,±3/2,j=\pm{}1/2,\pm{}3/2,\dots) — the transmission probability as

(Tj)RiRo\displaystyle\left(T_{j}\right)_{R_{\rm i}\ll{}R_{\rm o}} T(uj)={21uj21+1uj2if |uj|1,0if |uj|>1,\displaystyle\approx{}T(u_{j})=\begin{cases}{\displaystyle\frac{2\sqrt{1-u_{j}^{2}}}{1+\sqrt{1-u_{j}^{2}}}}\ \ &\text{if }\ |u_{j}|\leq{}1,\\ 0\ \ &\text{if }\ |u_{j}|>1,\end{cases}
with uj\displaystyle\text{with }\ u_{j} =jkFRi.\displaystyle=\frac{j}{k_{F}{}R_{\rm i}}. (52)

Subsequently, the summation for the mm-th power of TjT_{j} can be approximated (notice that we have assumed kFRi1k_{F}{}R_{\rm i}\gg{}1) by integration over 1u1-1\leqslant{}u\leqslant{}1, leading to

j(Tj)mkFRi11𝑑u[T(u)]m=2kFRiTmu,\sum_{j}(T_{j})^{m}\approx{}k_{F}{}R_{\rm i}\int_{-1}^{1}{}du\left[T(u)\right]^{m}=2k_{F}{}R_{\rm i}\langle{}T^{m}\rangle_{u}, (53)

where, also using the symmetry T(u)=T(u)T(-u)=T(u), we have defined

Tmu=01𝑑u(21u21+1u2)m=πΓ(m+2)4Γ(m+52)[2m+32mF12(12,1;m+52;1)].\langle{}T^{m}\rangle_{u}=\int_{0}^{1}du\left(\frac{2\sqrt{1-u^{2}}}{1+\sqrt{1-u^{2}}}\right)^{m}=\frac{\sqrt{\pi}\,\Gamma(m+2)}{4\Gamma(m+\frac{5}{2})}\left[2m+3-2m\,{}_{2}F_{1}\left(\frac{1}{2},1;m+\frac{5}{2};-1\right)\right]. (54)

The first four values of Tmu\langle{}T^{m}\rangle_{u} are listed in Table 1. Substituting the above into Eqs. (5), (12), (17), and (18), we obtain

G\displaystyle{G} (4π)GSharvin,\displaystyle\approx(4-\pi)\,{G_{\rm Sharvin}},
with GSharvin=2g0kFRi,\displaystyle\ \text{with }\ {G_{\rm Sharvin}}=2g_{0}k_{F}R_{\rm i},
F\displaystyle F 9π283(4π)0.1065,\displaystyle\approx\frac{9\pi-28}{3(4-\pi)}\simeq{}0.1065, (RiRo)\displaystyle(R_{\rm i}\ll{}R_{\rm o}) (55)
R3\displaystyle R_{3} 20465π5(4π)0.04742,\displaystyle\approx\frac{204-65\pi}{5(4-\pi)}\simeq{}-0.04742,
R4\displaystyle R_{4} 1575π494821(4π)0.0004674.\displaystyle\approx\frac{1575\pi-4948}{21(4-\pi)}\simeq{}0.0004674.

For the Corbino disk, it is also possible to perform the analytical mode matching for the heavily-doped leads, but arbitrary disk doping kFk_{F} and radii ratio Ro/RiR_{\rm o}/R_{\rm i} Ryc09 ; Ryc20 . We skip the details of the derivation here and just give the transmission probabilities

Tj=16π2k2RiRo1[𝔇j(+)]2+[𝔇j()]2,T_{j}=\frac{16}{\pi^{2}{}k^{2}{}R_{\rm i}{}R_{\rm o}}\,\frac{1}{\left[\mathfrak{D}_{j}^{(+)}\right]^{2}+\left[\mathfrak{D}_{j}^{(-)}\right]^{2}}, (56)

where

𝔇j(±)\displaystyle\mathfrak{D}_{j}^{(\pm)} =Im[Hj1/2(1)(kFRi)Hj1/2(2)(kFRo)\displaystyle=\mbox{Im}\left[H_{j-1/2}^{(1)}(k_{F}R_{\rm i})H_{j\mp{}1/2}^{(2)}(k_{F}R_{\rm o})\right.
±Hj+1/2(1)(kFRi)Hj±1/2(2)(kFRo)],\displaystyle\ \ \ \ \ \ \ \ \ \ \pm\left.H_{j+1/2}^{(1)}(k_{F}R_{\rm i})H_{j\pm{}1/2}^{(2)}(k_{F}R_{\rm o})\right], (57)

and Hν(1)(ρ)H_{\nu}^{(1)}(\rho) [Hν(2)(ρ)H_{\nu}^{(2)}(\rho)] is the Hankel function of the first [second] kind. In Fig. 5, we provide the comparison between the values of the conductance and the next three charge cumulants obtained by substituting the exact TjT_{j}-s given above into Eqs. (5), (12), (17), (18), and performing the numerical summation over jj with the approximate values given in Eq. (55). It is easy to see that the radii ratio of Ro/Ri=5R_{\rm o}/R_{\rm i}=5 is sufficient to reproduce our predictions for the narrow-opening limit, with good accuracy, typically starting from kFRi=50100k_{F}{}R_{\rm i}=50-100. (This time the higher cumulant is considered, the faster the convergence.)

Table 1: The first four cumulants for the transmission probabilities, Tm\langle{}T^{m}\rangle, for different transport regimes in graphene and the corresponding values of the four charge-transfer characteristics, see Eqs. (5), (12), (17), (18).
Transport regime (or approximation)
Cumulant   Pseudodiffusive,   Sub-Sharvin, Xρapprox(T)\langle{}\,X\,\rangle_{\rho_{\rm approx}(T)}, Narrow-opening,
kF=0,WLa)\ k_{F}\!=\!0,\ W\!\gg{}\!L^{a)}\ kFW1b)\ k_{F}W\gg{}1^{b)}\   see Eq. (WW)c){}^{c)}\ kFRi1,RiRod)\ k_{F}R_{\rm i}\!\gg{}\!1,\ R_{\rm i}\!\ll{}\!R_{\rm o}^{d)}\
T\langle{}T\rangle\ \ 11 π/4\pi/4 π/4\pi/4 4π4-\pi
T2\langle{}T^{2}\rangle\ \ 2/3{2}/{3} 7π/32{7\pi}/{32} 2/3{2}/{3} 40/34π40/3-4\pi
T3\langle{}T^{3}\rangle\ \ 8/15{8}/{15} 51π/256{51\pi}/{256} 3π/163\pi/16 192/512π192/5-12\pi
T4\langle{}T^{4}\rangle\ \ 16/35{16}/{35} 759π/4096{759\pi}/{4096} 8/158/15 32(332/105π)32\left(332/105-\pi\right)
G/GSharvin{G}/{G_{\rm Sharvin}} e)\infty^{e)} π/4\pi/4 π/4\pi/4 4π4-\pi
FF\ \ 1/31/3 1/81/8 18/3π0.15121-8/3\pi\simeq{}0.1512 (9π28)/3(4π)(9\pi-28)/3(4-\pi)
R3R_{3}\ \ 1/151/15 1/32-1/32 5/28/π0.046485/2-8/\pi\simeq{}-0.04648 (20465π)/5(4π)(204-65\pi)/5(4-\pi)
R4R_{4}\ \ 1/105-1/105 5/512-5/512 10472/15π0.01615\ 10-472/15\pi\simeq{}-0.01615\ (1575π4948)/21(4π)\ (1575\pi-4948)/21(4-\pi)\
Expressions for Tm\langle{}T^{m}\rangle with arbirary m1m\geqslant{}1 are given by: a)Eq. (38); b)Eqs. (46), (50); c)Eq. (…); d)Eq. (54).
e)For kF=0k_{F}=0, G=g0W/πLG=g_{0}W/\pi{}L, with g0=4e2/hg_{0}=4e^{2}/h, coincides with GSharvin=0G_{\rm Sharvin}=0.

III Distributions of transmission probabilities

A compact and intuitive representation of the charge-transfer cumulants discussed in the previous Section is provided within the distribution function of transmission probabilities ρ(T)\rho(T). This function takes the simplest form when the transmission probability can be expressed as a monotonic function of the parameter λ\lambda, i.e., T=T(λ)T=T(\lambda). In such a case, the probability density is defined by

ρ(T)=ρ(λ)|dλdT|,\rho(T)=\rho(\lambda)\left|\frac{d\lambda}{dT}\right|, (58)

where ρ(λ)\rho(\lambda) is the number of transmission channels per unit of λ\lambda [here constant and determined by the appropriate quantization rule, see Eqs. (6), (24), or (52)], and dλ/dT{d\lambda}/{dT} is the derivative of the inverse function λ(T)\lambda(T). In a generic situation, the right-hand side in Eq. (58) needs to be replaced by the sum over the monotonicity intervals of T=T(λ)T=T(\lambda).

In the pseudodiffusive limit, kF=0k_{F}=0 and WLW\gg{}L, the transmission probability given by Eq. (34) immediately implies

ρdiff(T)=W2πL1T1T=Gdiff2πσ01T1T,\rho_{\rm diff}(T)=\frac{W}{2\pi{}L}\,\frac{1}{T\sqrt{1-T}}=\frac{G_{\rm diff}}{2\pi\sigma_{0}}\,\frac{1}{T\sqrt{1-T}}, (59)

where we recall the pseudodiffisive conductance G=GdiffG=G_{\rm diff} given in Eq. (39). The distribution ρdiff(T)\rho_{\rm diff}(T) is visualized in Fig. 3(c).

Analyzing the sub-Sharvin transport, we now change the order of presentation by switching to the disk geometry to point out that in the narrow-opening limit, i.e., for kFRi1k_{F}R_{\rm i}\gg{}1 and RiRoR_{\rm i}\ll{}R_{\rm o}, the transmission probability T(uj)T(u_{j}) given by Eq. (52) leads to another closed-form expression for the distribution, namely

ρRiRo(T)=GSharving0T(2T)21T,\rho_{R_{\rm i}\ll{}R_{\rm o}}(T)=\frac{G_{\rm Sharvin}}{g_{0}}\,\frac{T}{(2-T)^{2}\sqrt{1-T}}, (60)

with GSharvin=2g0kFRiG_{\rm Sharvin}=2g_{0}k_{F}R_{\rm i} for a circular lead.

In the case of parallel interfaces at a distance LL, see Fig. 3(a), the description of the sub-Sharvin transport becomes more complex, since the transmission probability Tky(E)T_{k_{y}}(E), see Eqs. (32) and (33), is no longer a monotonic function of kyk_{y}. The distribution ρ(T)\rho(T) obtained numerically for kFL=25k_{F}L=25 is presented in Fig. 3(e), where the continuous kyk_{y} corresponds to the WLW\gg{}L limit. It can be noticed that each of the seven transmission minima [see Fig. 3(d)] produces a distinct (integrable) singularity of ρ(T)\rho(T) located at 0<Tmin<10<T_{\rm min}<1. A closed-form, asymptotic expression for ρ(T)\rho(T) in the kFk_{F}\rightarrow{}\infty limit is missing; instead, we propose the approximation directly following from {Tky}incoh\{T_{k_{y}}\}_{\rm incoh} given by Eq. (41), i.e.,

ρapprox(T)=GSharving0T1T2.\rho_{\rm approx}(T)=\frac{G_{\rm Sharvin}}{g_{0}}\,\frac{T}{\sqrt{1-T^{2}}}. (61)

Subsequent approximations for the cumulants can be evaluated as

Tmρapprox(T)=g0GSharvin01𝑑TTmρapprox(T),m1.\left\langle{}T^{m}\right\rangle_{\rho_{\rm approx}(T)}=\frac{g_{0}}{G_{\rm Sharvin}}\int_{0}^{1}{}dT\,T^{m}\rho_{\rm approx}(T),\ \ \ \ m\geqslant{}1. (62)

The numerical values for m=1,,2m=1,\dots,2 are listed in Table 1, together with the corresponding approximations for the charge-transfer cumulants FF, R3R_{3}, and R4R_{4}, which are also depicted in Figs. 4(b–d) [thick horizontal lines]. We notice that these values typically match the incoherent ones, obtained by substituting Eq. (46) into Eq. (50), within the accuracy that allows unambiguous identification of the transport regime. A surprising exception is the case of R4R_{4}, for which the proximity of the pseudodiffusive (1/105-1/105) and incoherent (5/512-5/512) values is merely a coincidence. [By definition, the conductance G(π/4)GSharvin=(kFW/π)Tρapprox(T)G\approx(\pi/4)\,G_{\rm Sharvin}=(k_{F}W/\pi)\langle{}T\rangle_{\rho_{\rm approx}(T)}.]

The functional forms of ρ(T)\rho(T) derived in this Section, along with a selection of others previously reported in the literature, can be found in Table 2.

Table 2: Basic quantum-transport regimes in selected nanoscopic systems characterized by the conductance (GG), the Fano factor (FF), and statistical distribution of transmission probabilities ρ(T)\rho(T). Remaining symbols are the Fermi wavenumber kFk_{F}, the conductance quantum g0=2e2/hg_{0}=2e^{2}/h for the two-dimensional electron gas (2DEG) or 4e2/h4e^{2}/h for graphene, and the number of open channels NopenN_{\rm open}.
Transport System GG FF ρ(T)\rho(T)   Refs.
regime
Standard Sharvin contact in 2DEG, GSharvin=g0kFW/π\ G_{\rm Sharvin}=g_{0}{k_{F}W}/{\pi}\ 0\ 0\ Nopenδ(1T)\ N_{\rm open}\,\delta(1-T)\ Wee88 ; Gla88
ballistic width WW
(Pseudo)- diffusive conductor g0GGSharving_{0}\ll{}G\ll{}G_{\rm Sharvin} 1/3\ 1/3\ G2g01T1T\ \displaystyle\frac{G}{2g_{0}}\frac{1}{T\sqrt{1-T}}\ Bee92 ; Nag92
diffusive
Charge-neutral graphene sample σ0WL\displaystyle\sigma_{0}\frac{W}{L}, σ0=4e2πh\ \displaystyle\sigma_{0}=\frac{4e^{2}}{\pi{}h} 1/31/3 G2πσ01T1T\ \displaystyle\frac{G}{2\pi{}\sigma_{0}}\frac{1}{T\sqrt{1-T}}\ Two06 ; Dan08
(width WW, length LL)
Charge-neutral graphene disk 2πσ0ln(Ro/Ri)\displaystyle\frac{2\pi{}\sigma_{0}}{\ln{}\left(R_{\rm o}/R_{\rm i}\right)} Ryc09
(inner radii RiR_{\rm i}, outer radii RoR_{\rm o})
Sub-Sharvin Doped graphene sample π4GSharvin\displaystyle\frac{\pi}{4}\,G_{\rm Sharvin} 1/81/8 GSharving0T1T2\displaystyle\approx\frac{G_{\rm Sharvin}}{g_{0}}\frac{T}{\sqrt{1-T^{2}}}\ Ryc21b ,
(width WW, length LL) this work
Doped graphene disk, B=0B=0 π4a)<GGSharvinb)<4πc)\ \displaystyle\frac{\pi}{4}^{a)}\!<\frac{G}{{G_{\rm Sharvin}}^{b)}}<4-\pi^{c)}\ 1/8a)>F>0.1065c)\ 1/8^{a)}\!>F>0.1065^{c)}\ (GSharvin/g0)T(2T)21Tc)\displaystyle\frac{({G_{\rm Sharvin}}/{g_{0}})\,T}{(2-T)^{2}\sqrt{1-T}}^{c)}\ Ryc22 ,
(inner radii RiR_{\rm i}, outer radii RoR_{\rm o}) this work
Doped graphene disk, G0G\rightarrow{}0 0.5497a)<F<1c)0.5497^{a)}<F<1^{c)} Ryc24
BBc,2d)B\rightarrow{}B_{c,2}-^{d)}
Chaotic Symmetric cavity 0<G<GSharvine)0<G<{G_{\rm Sharvin}}^{e)} 1/41/4 2Gπg01T1/21T\displaystyle\frac{2G}{\pi{}g_{0}}\frac{1}{T^{1/2}\sqrt{1-T}} Bee97
a)Reached for Ri/Ro1R_{\rm i}/R_{\rm o}\rightarrow{}1. b)Defined as GSharvin=2g0kFRiG_{\rm Sharvin}=2g_{0}k_{F}{}R_{\rm i}. c)Reached for Ri/Ro0R_{\rm i}/R_{\rm o}\rightarrow{}0.
d)Magnetic field corresponding to the vanishing conductance, Bc,2=2(/e)kF/(RoRi)B_{c,2}=2\,(\hbar/e)k_{F}/(R_{\rm o}-R_{\rm i}).
e)Defined via the opening width ww; i.e., GSharvin=g0kFw/πG_{\rm Sharvin}=g_{0}k_{F}{}w/\pi.
Table 3: Detailed parameters of the systems studied numerically (see also Fig. 1). For each case, the main spatial dimension is also given in physical units.
System   Defining parameters    System (sample) length, Ltot(L)a){L_{\rm tot}}\,(L^{\prime})^{a)}\,\   No. of sitesb){}^{b)}\
Constriction with W=2103aW_{\infty}=210\sqrt{3}\,a 254a62.5254\,a\simeq{}62.5\,nm 105,452105,452
zigzag edges W=603a,L=104a\ W=60\sqrt{3}\,a,\,\ L=104\,a\ (L)(\,\equiv{}L) (24,960)(24,960)
Half-Corbino disk W=700aW_{\infty}=700\,a 1203a51.1120\sqrt{3}\,a\simeq{}51.1\,nm 336,000336,000
R2=4R1=200aR_{2}=4R_{1}=200\,a (R2R1)(\,\equiv{}R_{2}\!-\!R_{1}) (136,035)(136,035)
Circular quantum dot W=2103a,R=1053a\ \ W_{\infty}\!=\!210\sqrt{3}\,a,\,\ R\!=\!105\sqrt{3}\,a\ 512a126512\,a\simeq{}126\,nm 320,881320,881
w=603aw=60\sqrt{3}\,a (362a)(362\,a) (240,389)(240,389)
Circular quantum dot W=2103a,R=1053a\ \ W_{\infty}\!=\!210\sqrt{3}\,a,\,\ R\!=\!105\sqrt{3}\,a\ 512a126512\,a\simeq{}126\,nm 301,148301,148
with a circular hole w=603a,r=303aw=60\sqrt{3}\,a,\,\ r=30\sqrt{3}\,a (362a)(362\,a) (220,656)(220,656)
Ltota){}^{a)}{L_{\rm tot}}—the distance between semi-infinite leads; LL^{\prime}—the distance between interfaces (given in parenthesis).
b)Total no. of sites between the leads. (No. of sites with V(x)>V/2V(x)>-V_{\infty}/2 is given in parenthesis.)

IV Results and discussion

In this Section, we confront the predictions from analytical theory for the charge-transfer cumulants (see Sec. II) with the results of computer simulations of electron transport in selected nanostructures in graphene shown in Fig. 1 (for the parameters, see Table 3). Since discrete structures carved out of a honeycomb lattice exhibit Fabry-Pérot type oscillations in all studied transport properties as a function of Fermi energy, and (typically) the higher the cumulant, the larger the oscillation magnitude, we limit the forthcoming discussion to the Landauer-Büttiker conductance (GG) and the Fano factor (FF). It is also worth noting that the ratio of the former to the Sharvin conductance (G/GSharvinG/G_{\rm Sharvin}) accompanied by FF provides sufficient information to unambiguously identify one of the basic quantum transport regimes, see Table 2, if applicable.

IV.1 Tight-binding Hamiltonian

This part of the analysis starts from the tight-binding model of graphene, with Hamiltonian

H=i,j,stijci,scj,s+i,sVinis,H=\sum_{i,j,s}t_{ij}c_{i,s}^{\dagger}c_{j,s}+\sum_{i,s}V_{i}n_{is}, (63)

where the indices ii, jj run over sites in the honeycomb lattice of carbon atoms, and s=,s=\uparrow,\downarrow is the spin up/down orientation. The hopping-matrix elements are given by

tij={t0if i,jare nearest-neighbors,0otherwise,t_{ij}=\begin{cases}-t_{0}&\text{if }i,j\ \text{are nearest-neighbors},\\ 0&\text{otherwise},\\ \end{cases} (64)

with t0=2.7t_{0}=2.7\,eV. For the systems shown in Figs. 1(a), 1(d), and 1(e), the electrostatic potential energy Vj=V(xj)V_{j}=V(x_{j}) varies only along the main axis. It equals Vinfty-V_{\rm infty}, with Vinfty=t0/2=1.35V_{\rm infty}=t_{0}/2=1.35\,eV, in the leads and raise to Vj=0V_{j}=0 in the sample area. The abrupt potential increase at the sample-lead interface is smoothed over the length LsL_{s}, according to the function

ΘLs(x)={0if x<Ls/2,12+12sin(πx/Ls)if |x|Ls/2,1if x>Ls/2.\Theta_{L_{s}}(x)=\begin{cases}0&\text{if }\ x<-L_{s}/2,\\ \frac{1}{2}+\frac{1}{2}\sin(\pi{}x/L_{s})&\text{if }\ |x|\leqslant{}L_{s}/2,\\ 1&\text{if }\ x>L_{s}/2.\\ \end{cases} (65)

The potential barrier, composed of two steps at x=x1x=x_{1} and x=x2x1+Lx=x_{2}\equiv{}x_{1}+L, namely

V(x)=V[ΘLs(xx1)ΘLs(xx2)]V,V(x)=V_{\infty}\left[\,\Theta_{L_{s}}(x-x_{1})-\Theta_{L_{s}}(x-x_{2})\,\right]-V_{\infty}, (66)

is rectangular for Ls=0L_{s}=0 [solid line in Fig. 1(b)], whereas it has a sinusoidal shape for Ls=LL_{s}=L [dashed line]. For the half-disk shown in Fig. 1(c), we simply take Vj=V(rj)V_{j}=V(r_{j}), where rjr_{j} is the radius in polar coordinates, with the same function V(r)V(r) as in Eq. (66). The interface positions (x1,x2x_{1},x_{2}) coincide with the ends of the central (narrowest) part with parallel edges [see Fig. 1(a)], the inner/outer disk radii [Fig. 1(c)], or with the neckings limiting the dot region [Fig. 1(d,e)]. The remaining symbols in Eq. (63) are a creation (annihilation) operator for electron with spin ss at lattice site ii, ci,sc_{i,s}^{\dagger} (ci,sc_{i,s}) and the particle-number operator nis=ci,sci,sn_{is}=c_{i,s}^{\dagger}c_{i,s}. (Since the Hamiltonian (63) can be represented as the sum of the two commuting terms, one for s=s=\uparrow and the other for s=s=\downarrow, it is sufficient to calculate the transport characteristics for one spin direction and to multiply the results by the degeneracy factor 22.)

In the following, we consider 0LsL0\leqslant{}L_{s}\leqslant{}L only for the constriction shown in Fig. 1(a); once the effect of the smooth potential barrier is identified, the discussion of the remaining systems concentrates on the case of Ls=0L_{s}=0 (i.e., abrupt step).

Refer to caption
Figure 6: Conductance in the units of g0=4e4/hg_{0}=4e^{4}/h (a–c) and the Fano factor (d–f) for the constriction with zigzag edges, see Fig. 1(a), displayed as functions of the Fermi energy defined with respect to the top ao the electrostatic potential barrier in the narrow region, see also Fig. 1(b). The subsequent panels correspond to abrupt (Ls=0L_{s}=0), partly-smooth (Ls=L/2=52aL_{s}=L/2=52\,a), and fully-smooth (Ls=L=104aL_{s}=L=104\,a) potential steps. Numerical results following from the tight-binding calculations are depicted with thick lines. Thin solid lines mark the sub-Sharvin values given by Eqs. (44), (51); dashed lines in (a–c) mark the Sharvin conductance given by Eq. (8) or, in (d–f), the shot-noise power characterizing symmetric cavity, F=1/4F=1/4. (The constriction width is W=603aW=60\sqrt{3}\,a; for the remaining simulation details, see Table 3.) Inset in (b) presents the number of propagating modes in the leads versus the energy E+V0E+V_{0}, with the step height V0=t0/2=1.35V_{0}=t_{0}/2=1.35\,eV.
Refer to caption
Figure 7: Same as in Fig. 6, but for the half-Corbino disk (a,d) [see also Fig. 1(c)], circular quantum dot (b,e) [see Fig. 1(d)], and circular quantum dot with a circular hole (c,f) [see Fig. 1(e)]. Thin solid lines in (a) and (d) show the results given in Eq. (55) for the narrow-opening limit; dash-dotted line in (d) marks the pseudodiffusive shot-noise power, F=1/3F=1/3. Remaining lines are same as in Fig. 6. (Other simulation details are given in Table 3.

IV.2 Constriction with zigzag edges

As a first example of the system, for which the analytical mode matching technique presented in Sec. II cannot be directly applied, we consider the constriction with zigzag edges, earlier considered as the valley Ryc07 or spin Wim08 ; Gru14 filter, depicted in Fig. 1(a). The central section of this system is an almost perfect square, with the length L=104a25.58L=104\,a\simeq{}25.58\,nm and the width W=603a25.57W=60\sqrt{3}\,a\simeq{}25.57\,nm (see also Table 3), attached to wedge-shaped electrodes that evolve into wide stripes with the width Winfty=2103a89.5W_{\rm infty}=210\sqrt{3}\,a\simeq{}89.5\,nm. Such a geometry is chosen to mimic the typical experimental situation, in which the nanostructure in graphene is contacted by much wider metallic leads Bao10 . Also, the potential step height, V=t0/21.35V_{\infty}=t_{0}/2\simeq{}1.35\,eV is not far from the results of some first-principles calculations for graphene-metal structures Gio08 ; Cus17 . Semi-infinite leads of a constant width WW_{\infty} play a role of the waveguides shown in Fig. 2; they can be divided into the repeating supercells in order to find the propagating modes numerically, by adapting the scheme developed by Ando for a square lattice And91 to the honeycomb lattice. For the potential profile given by Eqs. (65) and (66), the number of propagating modes (per one direction) is equal in the left and right leads, NL=NRN_{L}=N_{R} nmodfoo .

Since the central section of the system is bounded by two parallel interfaces separating weakly and heavily doped regions, one can expect that the key findings for a graphene strip in the sub-Sharvin regime, see Eqs. (44) and (51) still apply, at least for LsLL_{s}\ll{}L. However, the system width now varies with the position along the main axis, so the scattering cannot be described independently for each normal mode, as in Eq. (27). Instead, the mode mixing occurs, and — if scattering from the left is considered — we can define the transmission matrix 𝒕=(tmn){\boldsymbol{t}}=(t_{mn}), with m=1,,NRm=1,\dots,N_{R} and n=1,,NLn=1,\dots,N_{L}, and the reflection matrix 𝒓=(rmn){\boldsymbol{r}}=(r_{mn}), with m=1,,NLm=1,\dots,N_{L}, n=1,,NLn=1,\dots,N_{L}. The details of the calculations are presented in Appendix A; here we only mention that Eqs. (5) and (12) for measurable quantities remain valid, provided that the transmission probabilities TnT_{n} are defined as eigenvalues of the matrix 𝒕𝒕{\boldsymbol{t}}{\boldsymbol{t}}^{\dagger}. Alternatively, one can express the Landauer-Büttiker conductance and the Fano factor in the basis-independent form, referring to the traces of the matrices 𝒕𝒕{\boldsymbol{t}}{\boldsymbol{t}}^{\dagger} and (𝒕𝒕)2\left({\boldsymbol{t}}{\boldsymbol{t}}^{\dagger}\right)^{2}, namely

G\displaystyle G =2e2hTr(𝒕𝒕),\displaystyle=\frac{2e^{2}}{h}\,\mbox{Tr}\left({\boldsymbol{t}}{\boldsymbol{t}}^{\dagger}\right), (67)
F\displaystyle F =1Tr(𝒕𝒕)2Tr(𝒕𝒕).\displaystyle=1-\frac{\mbox{Tr}\left({\boldsymbol{t}}{\boldsymbol{t}}^{\dagger}\right)^{2}}{\mbox{Tr}\left({\boldsymbol{t}}{\boldsymbol{t}}^{\dagger}\right)}. (68)

The factor 22 in Eq. (67) denotes the spin degeneracy. The valley degeneracy of the transmission eigenvalues is now only approximate, since the dispersion relation following from the Hamiltonian (63) is no longer perfectly conical, but shows the trigonal warping Kat20 . (For zigzag edges and electron doping, exact valley degeneracy occurs for all but one mode; for armchair edges the degeneracy is approximate for all modes Wak02 ; Wak10 .)

The results of our computer simulations are depicted by the thick colored lines in Fig. 6. They match the sub-Sharvin values (marked by black solid lines) for electron doping (E>0E>0) and the abrupt potential step (Ls=0L_{s}=0). For hole doping (E<0E<0) and Ls=0L_{s}=0 the conductance GG is still close to (π/4)GSharvin(\pi/4)\,G_{\rm Sharvin} as long as the number of propagating modes in the leads is sufficiently large [see the inset in Fig. 6(b)]. At the same time, the Fano factor is rather closer to the value of F=1/4F=1/4, which characterizes the symmetric cavity. In contrast, for smooth bariers (LsaL_{s}\gg{}a) we have GGSharvinG\approx{}G_{\rm Sharvin} for E>0E>0 and GGSharvinG\ll{}G_{\rm Sharvin} for E<0E<0 (the conductance suppression due to the presence of two p-n junctions), as can be expected for the standard (i.e., Schödinger) ballistic system. At the same time, the Fano factor switches from F1F\ll{}1 (for E>0E>0) to F1/4F\approx{}1/4 (for E<0E<0). These findings are consistent with the results for smooth potential barriers and a strip with parallel edges, with mass confinement, presented in Ref. Ryc21b .

We see then that the constriction with zigzag edges carved out of a honeycomb lattice preserves all the key features of the idealized Dirac system studied previously.

IV.3 Half-disk and circular quantum dots

We now focus on the case of abrupt potential step (Ls=0L_{s}=0) and consider the geometries for which the possible role of the edges is reduced (the half-Corbino disk) or amplified (circular quantum dot, without- or with a circular hole) compared to the constriction discussed above. The conductance and the Fano factor determined from Eqs. (67) and (68) after numerical calculation of the corresponding transmission matrix (see also Appendix A) are presented in Fig. 7.

In the half-disk case, see Figs. 7(a) and 7(d), the conductance (for E>0E>0) remains in the interval GSharvinG(4π)GSharvinG_{\rm Sharvin}\gtrsim{}G\gtrsim{}(4-\pi)\,G_{\rm Sharvin} (notice that the radii ratio is R2/R1=4R_{2}/R_{1}=4, and thus the relevant analytic approximations are given in Eq. (55) for the narrow-opening limit), with a tendency to approach the narrow-opening value with increasing EE. For E<0E<0, the conductance behavior is less clear, but the values of GG are still close to both GSharvinG_{\rm Sharvin} and (4π)GSharvin(4-\pi)\,G_{\rm Sharvin}. In contrast, the Fano factor is close to the narrow-opening value of F0.1065F\approx{}0.1065 for both E>0E>0 and E<0E<0, except in the small vicinity of the charge-neutrality point (E=0E=0), where it is noticeably closer to the pseudodiffusive value of F=1/3F=1/3.

For circular quantum dots Fabry-Pérot interference combined with scattering from irregular sample edges leads to much more pronounced oscillations of both GG and FF, discussed as functions of the Fermi energy, than in the case of a half-Corbino disk. In addition, the spectra presented in Figs. 7(b,c) for GG and 7(e,f) for FF suggest that the first charge-transfer characteristic (GG), discussed in isolation, may lead to the misidentification of the Sharvin or sub-Sharvin transport regime. Looking at the FF spectra, it is clear that the chaotic cavity (with F=1/4F=1/4) is the closest of the simple models that captures key features of the circular quantum dot (both in the variant without- or with a hole), at least for higher electron or hole dopings. The conductance itself, related to the Sharvin value for E>0E>0, appears to be misleadingly close to GSharvinG_{\rm Sharvin} in the absence of a hole, or to (π/4)GSharvin(\pi/4)\,G_{\rm Sharvin} in the presence of a hole. (For E<0E<0, the suppression of GG due to p-n junctions occurs in both cases.)

Therefore, complex nanostructures with irregular edges may accidentally show some features of Sharvin (or sub-Sharvin) transport, but systematic discussion of quantum transport unveils the chaotic nature of the system.

V Conclusions

We have presented the analytical technique that allows one to calculate arbitrary charge transfer cumulant for doped graphene sample in two distinct physical situations: (i) two long and parallel abrupt interfaces separate the sample and the leads; (ii) a narrow circular interface governs transport through the much wider sample toward an external lead. In both cases, compact expressions are available for sufficiently high sample doping (infinite doping is assumed for the leads), for which multiple scattering between the interfaces can be taken into account, imposing the random phase each time the electron passes the sample area.

We have also reviewed the most common quantum transport regimes described in the literature, with their statistical distributions of transmission probabilities. Evidence for a novel sub-Sharvin transport regime in doped graphene is pointed out.

Next, the results of analytical considerations for idealized systems are compared with computer simulations of quantum transport for more realistic systems carved out of a honeycomb lattice. The effects of finite doping in the leads, smooth potential steps, trigonal warping, and irregular sample edges are included in our simulations. The results show that the main features of the analytical approach discussed in the first part, which defines the sub-Sharvin transport regime in graphene (with its variants for parallel interfaces and for the narrow-opening limit), are well reproduced in discrete systems on a honeycomb lattice, provided that the sample edges are straight and relatively short; i.e., with a total length comparable to or shorter than the total length of the sample-lead interfaces. In contrast, for systems with long and irregular edges, different charge-transfer cumulants may suggest different quantum transport regimes, making unambiguous classification difficult or impossible.

Although our paper focuses on graphene, we expect that the main effects will also occur in other two-dimensional crystals such as silicene, germanene, or stanene Eza15 ; Har19 . This prediction is based on the nature of the results presented, in particular the fact that the occurrence of the sub-Sharvin transport regime is related to the conical dispersion relation rather than to the transmission via evanescent waves, which is responsible for the graphene-specific phenomena that occur at the charge neutrality point.

Acknowledgements

The work was mainly completed during a sabbatical granted by the Jagiellonian University in the summer semester of 2023/24. We gratefully acknowledge Polish high-performance computing infrastructure PLGrid (HPC Center: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2024/017208.

Refer to caption
Figure 8: (a) A nanosystem of 2424 sites carved out of the honeycomb lattice and an equivalent section of a square lattice with every second vertical bond removed (red dashed lines). (b) Schematic of an open system in computer simulation. Semi-infinite leads (with zigzag edges) are build from identical sections (the jj-th and j+1j+1 sections are marked for the left lead), each consisting of two subsections AA and BB, coupled only by horizontal bonds contributing to the matrix blocks PP and PP^{\prime}. Leads contact the central section (surrounded by dashed rectangle) of a generic shape. (c) Analogous decomposition and the numbering scheme for the lead with armchair edges. [See main text for details.]

Appendix A Numerical mode-matching for the honeycomb lattice

A.1 The nanosystem

In the following, we show how the computational method originally developed by Ando for a square lattice And91 can be adapted to the honeycomb lattice. The key point is to notice that — when discussed on the level of tight-binding Hamiltonian (63) — a honeycomb lattice with nearest-neighbor hoppings only becomes equivalent to a square lattice with some bonds removed (see Fig. 8(a)). The reasoning presented here can, with simple modifications, be applied to a honeycomb, square, or even triangular lattice (the last case may be applicable when discussing the recently discovered two-dimensional form of gold, goldenene, see Ref. Kas24 ).

The nanosystem, shown schematically in Fig. 8(b), represents a generic case that is tractable within the Landauer-Büttiker formalism. Two semi-infinite leads are built from repeatable sections, allowing one to find the normal modes (propagating and evanescent) that define the basis for the scattering matrix — with moderate computational effort — via the secular equation (see next subsection); the central part may have an arbitrary shape, and thus the mode matching must be performed numerically on the lattice, which reduces to solving a sparse linear system of equations.

The details (and remaining assumptions) of both computational steps are given below.

A.2 Solutions in the leads

Keeping in mind the analogy between the honeycomb lattice and the square lattice mentioned above, we now consider an infinitely long wire with a width of NN sites, short sections of which are schematically shown in Figs. 8(b) (for zigzag edges) and 8(c) (for armchair edges). Quantum-mechanical equation of motion can be written as

Tφj1+H0φj+Tφj+1=Eφj,T^{\dagger}\varphi_{j-1}+H_{0}\varphi_{j}+T\varphi_{j+1}=E\varphi_{j}, (69)

where

φj=(φA,jφB,j)\varphi_{j}=\begin{pmatrix}\varphi_{A,j}\\ \varphi_{B,j}\end{pmatrix} (70)

is the 2N2N-component wavefunction with the probability amplitudes corresponding to the sites in the AA and BB blocks; i.e, φA(B),j=[φA(B),j(1),,φA(B),j(N)]T\varphi_{A(B),j}=\left[\varphi_{A(B),j}^{(1)},\dots,\varphi_{A(B),j}^{(N)}\right]^{T}. It is worth noting that the lead width in physical units, WW_{\infty}, is related to NN as follows

W=Na×{123(zigzag edges),1(armchair edges).W_{\infty}=Na\times\begin{cases}\frac{1}{2}\sqrt{3}&(\text{zigzag edges}),\\ 1&(\text{armchair edges}).\end{cases} (71)

Therefore, WW_{\infty} can be interpreted as a circumference of a nanotube that can be created by connecting the edge sites at each section by additional (vertical) hopping.

For zigzag edges, H0H_{0} and TT are 2N×2N2N\times{}2N matrices with the following block structure

H0(zig)=(HAzPPHBz),T(zig)=(00P0).H_{0}^{({\rm zig})}=\begin{pmatrix}H_{A}^{z}&P\\ P^{\dagger}&H_{B}^{z}\end{pmatrix},\ \ \ \ \ \ T^{({\rm zig})}=\begin{pmatrix}0&0\\ P^{\prime}&0\end{pmatrix}. (72)

The block matrices HAzHBzH_{A}^{z}\neq{}H_{B}^{z} contain values of the electostatic potential energy (i.e., V0-V_{0} for all sites) and vertical hopping elements depicted in Fig. 8; they are tridiagonal matrices with every second hopping removed, namely

(HAz)ll\displaystyle\left(H_{A}^{z}\right)_{ll^{\prime}} =V0δl,lt0(δl,l1+δl1,l)[lmod 2],\displaystyle=-V_{0}\delta_{l,l^{\prime}}-t_{0}\left(\delta_{l,l^{\prime}-1}+\delta_{l-1,l^{\prime}}\right)[l\ \text{mod}\ 2], (73)
(HBz)ll\displaystyle\left(H_{B}^{z}\right)_{ll^{\prime}} =V0δl,lt0(δl,l1+δl1,l)[(l+1)mod 2],\displaystyle=-V_{0}\delta_{l,l^{\prime}}-t_{0}\left(\delta_{l,l^{\prime}-1}+\delta_{l-1,l^{\prime}}\right)[(l+1)\ \text{mod}\ 2], (74)

where l,l=1Nl,l^{\prime}=1\dots N, and δll\delta_{ll^{\prime}} is the Kronecker delta. The matrices PP and PP^{\prime} contain horizontal hoppings; for zero magnetic field, we have

(P)ll=(P)ll=t0δl,l.\left(P\right)_{ll^{\prime}}=\left(P^{\prime}\right)_{ll^{\prime}}=-t_{0}\delta_{l,l^{\prime}}. (75)

For a uniform magnetic field, the Peierls substitution can be applied; it reads PllPllexp(2πilΦa/Φ0)P_{ll}\rightarrow{}P_{ll}\exp(2\pi{}il\Phi_{a}/\Phi_{0}) (l=1Nl=1\dots N), with Φa\Phi_{a} the flux per unit cell and Φ0=h/e\Phi_{0}=h/e the flux quantum. (The generalization for some geometric strains, leading to position-dependent hopping is also possible, provided that the invariance upon jj+1j\rightarrow{}j+1, see Eq. (69), is preserved.)

For armchair edges, the site-numbering scheme presented in Fig. 8(c) allows us to keep the block structure of Eq. (69), with

H0(arm)=(HAaTyTyHBa),T(arm)=(00Tx0).H_{0}^{({\rm arm})}=\begin{pmatrix}H_{A}^{a}&T_{y}\\ T_{y}^{\dagger}&H_{B}^{a}\end{pmatrix},\ \ \ \ \ \ T^{({\rm arm})}=\begin{pmatrix}0&0\\ T_{x}&0\end{pmatrix}. (76)

Now, the matrices HAa=HBaH_{A}^{a}=H_{B}^{a} contain only diagonal elements,

(HAa)ll=(HBa)ll=V0δl,l.\left(H_{A}^{a}\right)_{ll^{\prime}}=\left(H_{B}^{a}\right)_{ll^{\prime}}=-V_{0}\delta_{l,l^{\prime}}. (77)

The remaining blocks, TxT_{x} and TyT_{y}, are given by

(Tx)ll\displaystyle\left(T_{x}\right)_{ll^{\prime}} =t0δl,Nl+1\displaystyle=-t_{0}\delta_{l,N-l^{\prime}+1} (78)
(Ty)ll\displaystyle\left(T_{y}\right)_{ll^{\prime}} =t0(δl,l+δl1,l),\displaystyle=-t_{0}\left(\delta_{l,l^{\prime}}+\delta_{l-1,l^{\prime}}\right), (79)

where l,l=1Nl,l^{\prime}=1\dots N again.

Using the familiar Bloch ansatz,

φj=λjφ0,\varphi_{j}=\lambda^{j}\varphi_{0}, (80)

we arrive to the secular equation, for zigzag edges,

(HAzE𝕀PP0)1(0PPE𝕀HBz)φ0=λφ0,\begin{pmatrix}H_{A}^{z}\!-\!E\mathbb{I}&P\\ P^{\prime}&0\end{pmatrix}^{-1}\begin{pmatrix}0&-{P^{\prime}}^{\dagger}\\ -P^{\dagger}&E\mathbb{I}\!-\!H_{B}^{z}\end{pmatrix}\varphi_{0}=\lambda\varphi_{0}, (81)

where 𝕀\mathbb{I} is the N×NN\times{}N identity matrix and the eigenvalues λ\lambda are complex with |λ|=1|\lambda|=1 (for propagating modes) or real with |λ|1|\lambda|\neq{}1 (for evanescent modes). For armchair edges, Eq. 81 holds with the following substitutions

HAzHAa,HBzHBa,PTy,PTx.H_{A}^{z}\rightarrow{}H_{A}^{a},\ \ \ H_{B}^{z}\rightarrow{}H_{B}^{a},\ \ \ P\rightarrow T_{y},\ \ \ P^{\prime}\rightarrow{}T_{x}. (82)

(If the generalization involving the dependence of the matrix elements on the position across the lead, such as the Peierls substitution mentioned above, is desired, one must double the number blocks in Eq. (76) by introducing φj=(φA1,j,φB1,j,φA2,j,φB2,j)T\varphi_{j}=(\varphi_{A1,j},\varphi_{B1,j},\varphi_{A2,j},\varphi_{B2,j})^{T}; however, such a case is beyond the scope of the present paper).

A.3 Basis for the scattering matrix

The secular equation derived above, given explicitly by Eq. (81) for zigzag edges (z.e.), with the necessary substitutions for armchair edges (a.e.) in Eq. (82), can be diagonalized numerically using standard software packages in order to find the full set of eigenvalues (λ\lambda) with corresponding right-eigenvectors φ0(λ)\varphi_{0}^{(\lambda)}. We chose the double precision LAPACK routines dgemm and dgeev, see Ref. lapack99 .

To correctly define the scattering matrix, the propagating modes must be normalized so that they carry equal currents along the main axis of each lead (i.e., the xx-axis direction in Fig. 8).

In general, the total current incoming at the ii-th lattice site of the system described by the tight-binding Hamiltonian, see Eqs. (63) and (64) in the main text, is given by the time derivative of the charge,

n˙i=i[H,ni]=ij(s)(tijcicjtijcjci),\dot{n}_{i}=i[H,n_{i}]=i\sum_{j(s)}\left(t_{ij}c_{i}^{\dagger}c_{j}-t_{ij}^{\star}c_{j}^{\dagger}c_{i}\right), (83)

where j(i)j(i) runs over the nearest neighbors of ii, complex hopping (i.e., tijtijt_{ij}\neq{}t_{ij}^{\star}) is allowed, and the spin is omitted for clarity. In turn, the current flowing from site ii to site jj is described by the quantum-mechanical operator

Jij=i(tijcicjtijcjci).J_{ij}=i\left(t_{ij}c_{i}^{\dagger}c_{j}-t_{ij}^{\star}c_{j}^{\dagger}c_{i}\right). (84)

Taking into account all the currents incoming and outgoing from a repeatable section (jj) of the lead (see Fig. 8) via individual bonds, projected onto the xx-direction, bring us to the total xx-current operator JxJ_{x}, which — when acting on the right-eigenvector φ0(λ)\varphi_{0}^{(\lambda)}, see Eqs. (81) and (82), corresponding to the eigenvalue λ\lambda — is equivalent to

Jx(λ)=i(0λ1PλP0)(z.e.),J_{x}^{(\lambda)}=i\begin{pmatrix}0&-\lambda^{-1}{P^{\prime}}^{\dagger}\\ \lambda{}P^{\prime}&0\end{pmatrix}\ \ \ \ (\text{z.e.}), (85)

or

Jx(λ)=i(0λ1TxλTx0)(a.e.).J_{x}^{(\lambda)}=i\begin{pmatrix}0&-\lambda^{-1}T_{x}^{\dagger}\\ \lambda{}T_{x}&0\end{pmatrix}\ \ \ \ (\text{a.e.}). (86)

Subsequently, the normalized eigenvector can be written as

𝒗λpro=1|φ0(λ)Jx(λ)φ0(λ)|φ0(λ)(for |λ|=1),{\boldsymbol{v}}_{\lambda}^{\rm pro}=\frac{1}{\sqrt{\left|{\varphi_{0}^{(\lambda)}}^{\dagger}J_{x}^{(\lambda)}\varphi_{0}^{(\lambda)}\right|}}\,\varphi_{0}^{(\lambda)}\ \ \ \ (\text{for }\ |\lambda|=1), (87)

and the sign

sλ(𝒗λpro)Jx(λ)𝒗λpro=±1s_{\lambda}\equiv\left({\boldsymbol{v}}_{\lambda}^{\rm pro}\right)^{\dagger}J_{x}^{(\lambda)}{\boldsymbol{v}}_{\lambda}^{\rm pro}=\pm{}1 (88)

indentifies the direction of propagation. For evanescent modes, the normalization is irrelevant, and we simply set

𝒗λeva=φ0(λ)(for |λ|1).{\boldsymbol{v}}_{\lambda}^{\rm eva}=\varphi_{0}^{(\lambda)}\ \ \ \ (\text{for }\ |\lambda|\neq{}1). (89)

In analogy to propagating modes, |λ|>1|\lambda|>1 now identifies the evanescent mode decaying to the left, while |λ|<1|\lambda|<1 identifies the evanescent mode decaying to the right. The real-space components of the normalized eigenvector for the jj-th section of the lead can be written as column vectors of the dimension 2N2N, namely

𝒗λ,jpro=λj𝒗λpro,𝒗λ,jeva=λj𝒗λeva.{\boldsymbol{v}}_{\lambda,j}^{{\rm pro}}=\lambda^{j}{\boldsymbol{v}}_{\lambda}^{{\rm pro}},\ \ \ \ \ \ {\boldsymbol{v}}_{\lambda,j}^{\rm eva}=\lambda^{j}{\boldsymbol{v}}_{\lambda}^{\rm eva}. (90)

Now it is worth generalizing the discussion a bit by allowing that the left and right leads are not necessarily identical, i.e., may have different numbers of sites across, N(L)N^{(L)} and N(R)N^{(R)}, or different electostatic potential energy levels, V0L-V_{0}^{L} and V0R-V_{0}^{R}. In such a case, the secular equation, Eq. 81, appears in the two versions, with the block matrices replaced by

HA\displaystyle H_{A} HAα,HBHBα,PPα,PPα,\displaystyle\rightarrow{}H_{A}^{\alpha},\ \ H_{B}\rightarrow{}H_{B}^{\alpha},\ \ P\rightarrow{}P_{\alpha},\ \ {P^{\prime}}\rightarrow{}{P_{\alpha}^{\prime}},
for α=L,R,\displaystyle\text{for }\ \alpha=L,R, (91)

leading to (a priori) different numbers of propagating modes per single direction, Npro(L)N_{\rm pro}^{(L)} and Npro(R)N_{\rm pro}^{(R)}. The number of left- (or right-) decaying evanescent modes is then given by

Neva(α)=N(α)Npro(α),for α=L,R.N_{\rm eva}^{(\alpha)}=N^{(\alpha)}-N_{\rm pro}^{(\alpha)},\ \ \ \ \text{for }\ \alpha=L,R. (92)

Therefore, the number of elements (i.e., normalized eigenvectors) for the following four sets of (left-, right-) propagating and (left-, right-) decaying modes in a single electrode are as follows

#{𝒗λ,jα,pro,sλ>0}\displaystyle\#\left\{{\boldsymbol{v}}_{\lambda,j}^{\alpha,{\rm pro}},s_{\lambda}>0\right\} =#{𝒗λ,jα,pro,sλ<0}=Npro(α),\displaystyle=\#\left\{{\boldsymbol{v}}_{\lambda,j}^{\alpha,{\rm pro}},s_{\lambda}<0\right\}=N_{\rm pro}^{(\alpha)}, (93)
#{𝒗λ,jα,eva,|λ|>1}\displaystyle\#\left\{{\boldsymbol{v}}_{\lambda,j}^{\alpha,{\rm eva}},|\lambda|>1\right\} =#{𝒗λ,jα,eva,|λ|<1}=N(α)Npro(α),\displaystyle=\#\left\{{\boldsymbol{v}}_{\lambda,j}^{\alpha,{\rm eva}},|\lambda|<1\right\}=N^{(\alpha)}\!-\!N_{\rm pro}^{(\alpha)}, (94)
for α=L,R.\displaystyle\text{for }\ \alpha=L,R.

For further considerations, we define the matrices Wj(L)W_{j}^{(L)} and Wj(R)W_{j}^{(R)}, in which the selected eigenvectors are stored column by column, i.e.,

Wj(L)=(WA,j(L)WB,j(L))=({𝒗λ,jL,pro,sλ>0};{𝒗λ,jL,pro,sλ<0};{𝒗λ,jL,eva,|λ|>1})(VA,j(L)UA,j(L)VB,j(L)UA,j(L)),W_{j}^{(L)}=\begin{pmatrix}W_{A,j}^{(L)}\\ W_{B,j}^{(L)}\end{pmatrix}=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm pro}},s_{\lambda}>0\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm pro}},s_{\lambda}<0\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm eva}},|\lambda|>1\right\}\right)\equiv\begin{pmatrix}V_{A,j}^{(L)}&U_{A,j}^{(L)}\\ V_{B,j}^{(L)}&U_{A,j}^{(L)}\end{pmatrix}, (95)

and

Wj(R)=(WA,j(R)WB,j(R))=({𝒗λ,jR,eva,|λ|<1};{𝒗λ,jR,pro,sλ>0};{𝒗λ,jR,pro,sλ<0})(UA,j(R)VA,j(R)UB,j(R)VA,j(R)).W_{j}^{(R)}=\begin{pmatrix}W_{A,j}^{(R)}\\ W_{B,j}^{(R)}\end{pmatrix}=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm eva}},|\lambda|<1\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm pro}},s_{\lambda}>0\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm pro}},s_{\lambda}<0\right\}\right)\equiv\begin{pmatrix}U_{A,j}^{(R)}&V_{A,j}^{(R)}\\ U_{B,j}^{(R)}&V_{A,j}^{(R)}\end{pmatrix}. (96)

In the above, the blocks WA,j(α)W_{A,j}^{(\alpha)} and WB,j(α)W_{B,j}^{(\alpha)} store the matrix rows 1N(α)1\dots N^{(\alpha)} and N(α)+12N(α)N^{(\alpha)}+1\dots 2N^{(\alpha)} (respectively), for α=L,R\alpha=L,R. These blocks correspond to the first N(α)N^{(\alpha)} sites (WA,j(α)W_{A,j}^{(\alpha)}), and to the next N(α)N^{(\alpha)} sites (WB,j(α)W_{B,j}^{(\alpha)}) in the jj-th section of a single lead.

Now, the real-space components of an arbitrary wavefunction in the jj-th section of the (left,right) lead can be represented as

Ψj(L)=Wj(L)({aλ,+L,pro};{bλ,L,pro};{bλ,L,eva})T,\displaystyle\Psi_{j}^{(L)}=W_{j}^{(L)}\left(\left\{a_{\lambda,+}^{L,{\rm pro}}\right\};\left\{b_{\lambda,-}^{L,{\rm pro}}\right\};\left\{b_{\lambda,-}^{L,{\rm eva}}\right\}\right)^{T}, (97)
Ψj(R)=Wj(R)({bλ,+R,eva};{bλ,+R,pro};{aλ,R,pro})T,\displaystyle\Psi_{j}^{(R)}=W_{j}^{(R)}\left(\left\{b_{\lambda,+}^{R,{\rm eva}}\right\};\left\{b_{\lambda,+}^{R,{\rm pro}}\right\};\left\{a_{\lambda,-}^{R,{\rm pro}}\right\}\right)^{T}, (98)

where each set of complex coefficients, {aλ,+L,pro}\left\{a_{\lambda,+}^{L,{\rm pro}}\right\}, etc., corresponds to the matching set of eigenvectors in the matrix Wj(L)W_{j}^{(L)} or Wj(R)W_{j}^{(R)}. Parts of the matrices Wj(α)W_{j}^{(\alpha)}, α=L,R\alpha=L,R, containing the columns corresponding to the coefficients bλ,α,prob_{\lambda,\mp}^{\alpha,{\rm pro}}, bλ,α,evab_{\lambda,\mp}^{\alpha,{\rm eva}}, read

(UA,j(L)UB,j(L))\displaystyle\begin{pmatrix}U_{A,j}^{(L)}\\ U_{B,j}^{(L)}\end{pmatrix} =({𝒗λ,jL,pro,sλ<0};{𝒗λ,jL,eva,|λ|>1}),\displaystyle=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm pro}},s_{\lambda}<0\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm eva}},|\lambda|>1\right\}\right), (99)
(UA,j(R)UB,j(R))\displaystyle\begin{pmatrix}U_{A,j}^{(R)}\\ U_{B,j}^{(R)}\end{pmatrix} =({𝒗λ,jR,eva,|λ|<1};{𝒗λ,jR,pro,sλ>0}),\displaystyle=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm eva}},|\lambda|<1\right\};\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm pro}},s_{\lambda}>0\right\}\right), (100)

where each of the blocks UA,j(α)U_{A,j}^{(\alpha)}, UB,j(α)U_{B,j}^{(\alpha)} is a square matrix of dimension N(α)×N(α)N^{(\alpha)}\times{}N^{(\alpha)}. The remaining columns, corresponding to the coefficients aλ,±α,proa_{\lambda,\pm}^{\alpha,{\rm pro}}, define the matrices

(VA,j(L)VB,j(L))\displaystyle\begin{pmatrix}{V}_{A,j}^{(L)}\\ {V}_{B,j}^{(L)}\end{pmatrix} =({𝒗λ,jL,pro,sλ>0}),\displaystyle=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{L,{\rm pro}},s_{\lambda}>0\right\}\right), (101)
(VA,j(R)VB,j(R))\displaystyle\begin{pmatrix}{V}_{A,j}^{(R)}\\ {V}_{B,j}^{(R)}\end{pmatrix} =({𝒗λ,jR,pro,sλ<0}),\displaystyle=\left(\left\{{\boldsymbol{v}}_{\lambda,j}^{R,{\rm pro}},s_{\lambda}<0\right\}\right), (102)

where the dimensions of the blocks VA,j(α)V_{A,j}^{(\alpha)}, VB,j(α)V_{B,j}^{(\alpha)} are N(α)×Npro(α)N^{(\alpha)}\times{}N_{\rm pro}^{(\alpha)}, for α=L,R\alpha=L,R.

A.4 The scattering problem

In the last part of this Appendix, we will use the notation relevant for the leads with zigzag edges (see Fig. 8). Nevertheless, if a version of the approach for the leads with armhair edges is desired, it can be easily generated by performing the substitutions given by Eq. 82. (We emphasize here that the central section of the system, described by the tight-binding Hamiltonian HCH_{C}, may have an arbitrary shape, so that the irregular edges in the central section are also tractable within the presented approach.)

Using the definitions introduced in the previous subsections, we can now write down the quantum-mechanical equation of motion for the entire nanosystem as follows

(PLWA,1(L)+(HBLE)WB,1(L)PLPLWB,1(L)HCEPRWA,1(R)PR(HARE)WA,1(R)+PRWB,1(R))({aλ,+L,pro}{bλ,L,pro}{bλ,L,eva}ΨC{bλ,+R,eva}{bλ,+R,pro}{aλ,R,pro})=0,\begin{pmatrix}{P_{L}}^{\dagger}{W}_{A,-1}^{(L)}+(H_{B}^{L}\!-\!E){W}_{B,-1}^{(L)}&\ \ \overrightarrow{P_{L}^{\prime}}\ \ &&&\\ {\overrightarrow{P_{L}^{\prime}}}^{\dagger}{W}_{B,-1}^{(L)}&&&&\\ &&H_{C}-E&&\\ &&&&\overleftarrow{P_{R}^{\prime}}{W}_{A,1}^{(R)}\\ &&&\ \ {\overleftarrow{P_{R}^{\prime}}}^{\dagger}\ \ &(H_{A}^{R}\!-\!E){W}_{A,1}^{(R)}+P_{R}{W}_{B,1}^{(R)}\end{pmatrix}\begin{pmatrix}\left\{a_{\lambda,+}^{L,{\rm pro}}\right\}\\ \left\{b_{\lambda,-}^{L,{\rm pro}}\right\}\\ \left\{b_{\lambda,-}^{L,{\rm eva}}\right\}\\ \Psi_{C}\\ \left\{b_{\lambda,+}^{R,{\rm eva}}\right\}\\ \left\{b_{\lambda,+}^{R,{\rm pro}}\right\}\\ \left\{a_{\lambda,-}^{R,{\rm pro}}\right\}\end{pmatrix}=0, (103)

where we set j=1j=-1 for the terminal section of the left lead, and j=1j=1 for the terminal section of the right lead. The unit matrix is omitted in expressions (HBLE𝕀)(H_{B}^{L}-E\mathbb{I}) and (HARE𝕀)(H_{A}^{R}-E\mathbb{I}); the coefficients in each set, {aλ,+L,pro}\left\{a_{\lambda,+}^{L,{\rm pro}}\right\}, etc., are now listed as columns; ΨC\Psi_{C} is a column vector that stores the wavefunction amplitudes for the central section.

In a case when the width of the central section, NCN_{C}, exceeds the width of (at least) one of the leads, i.e., NC>N(L)N_{C}>N^{(L)} or NC>N(R)N_{C}>N^{(R)} (in addition, the leads may be vertically displaced, as in the nanosystem shown in Fig. 8), the blocks occurring near the upper-left or lower-right corner of the main matrix in Eq. (103) that connect the central section with the leads, namely, PL\overrightarrow{P_{L}^{\prime}} and PR\overleftarrow{P_{R}^{\prime}} with their hermitian conjugates PL{\overrightarrow{P_{L}^{\prime}}}^{\dagger}, PR{\overleftarrow{P_{R}^{\prime}}}^{\dagger}, are constructed in such a way that the original matrix PαP_{\alpha}^{\prime} is horizontally or vertically expanded and filled with zeros, namely

PL=(0PL0),PR=(0PR0),\overrightarrow{P_{L}^{\prime}}=\begin{pmatrix}0&P_{L}^{\prime}&0\end{pmatrix},\ \ \ \ \ \ \overleftarrow{P_{R}^{\prime}}=\begin{pmatrix}0\\ P_{R}^{\prime}\\ 0\end{pmatrix}, (104)

where the elements in the original block match the existing bonds connecting the lattice sites. (For NC=N(L)=N(R)N_{C}=N^{(L)}=N^{(R)}, we simply have PL=PL\overrightarrow{P_{L}^{\prime}}=P_{L}^{\prime} and PR=PR\overleftarrow{P_{R}^{\prime}}=P_{R}^{\prime}.)

In addition, Eq. (81) with substitutions given by Eq. (91) for the two leads, guarantees that

PLWA,1(L)+(HBLE)WB,1(L)\displaystyle{P_{L}}^{\dagger}{W}_{A,-1}^{(L)}+(H_{B}^{L}\!-\!E){W}_{B,-1}^{(L)} =PLWA,0(L),\displaystyle=-P_{L}^{\prime}{W}_{A,0}^{(L)}, (105)
(HARE)WA,1(R)+PRWB,1(R)\displaystyle(H_{A}^{R}\!-\!E){W}_{A,1}^{(R)}+P_{R}{W}_{B,1}^{(R)} =PRWB,0(R),\displaystyle=-{P_{R}^{\prime}}^{\dagger}{W}_{B,0}^{(R)}, (106)

allowing some further simplification of Eq. (103).

We now introduce the (Npro(L)+Npro(R))×(Npro(L)+Npro(R))(N_{\rm pro}^{(L)}+N_{\rm pro}^{(R)})\times{}(N_{\rm pro}^{(L)}+N_{\rm pro}^{(R)}) scattering matrix,

S=(rttr),S=\begin{pmatrix}r&t^{\prime}\\ t&r^{\prime}\end{pmatrix}, (107)

defined in such a way that

({bλ,L,pro}{bλ,+R,pro})=S({aλ,+L,pro}{aλ,R,pro}).\begin{pmatrix}\left\{b_{\lambda,-}^{L,{\rm pro}}\right\}\\ \left\{b_{\lambda,+}^{R,{\rm pro}}\right\}\end{pmatrix}=S\begin{pmatrix}\left\{a_{\lambda,+}^{L,{\rm pro}}\right\}\\ \left\{a_{\lambda,-}^{R,{\rm pro}}\right\}\end{pmatrix}. (108)

If we assume that the coefficients {aλ,+L,pro}\left\{a_{\lambda,+}^{L,{\rm pro}}\right\} and {aλ,R,pro}\left\{a_{\lambda,-}^{R,{\rm pro}}\right\} are independent amplitudes of the incoming waves in the left and right leads, respectively, we can transform the linear system in Eq. (103) into a series of Kramers systems, one for each incoming mode ll; namely,

(PLUA,0(L)PLPLUB,1(L)HCEPRUA,1(R)PRPRUB,0(R))(rt{ΨC(l)}tr)=(PLVA,0(L)0PLVB,1(L)000PRVA,1(R)0PRVB,0(R)),\begin{pmatrix}-P_{L}^{\prime}{U}_{A,0}^{(L)}&\ \ \overrightarrow{P_{L}^{\prime}}\ \ &&&\\ {\overrightarrow{P_{L}^{\prime}}}^{\dagger}{U}_{B,-1}^{(L)}&&&&\\ &&H_{C}-E&&\\ &&&&{\overleftarrow{P_{R}^{\prime}}}{U}_{A,1}^{(R)}\\ &&&\ \ {\overleftarrow{P_{R}^{\prime}}}^{\dagger}\ \ &-{P_{R}^{\prime}}^{\dagger}{U}_{B,0}^{(R)}\end{pmatrix}\begin{pmatrix}\ r&t^{\prime}\\ \lx@intercol\hfil\big{\{}\Psi_{C}^{(l)}\big{\}}\hfil\lx@intercol\\ \ t&r^{\prime}\end{pmatrix}=\begin{pmatrix}P_{L}^{\prime}{V}_{A,0}^{(L)}&0\\ -{\overrightarrow{P_{L}^{\prime}}}^{\dagger}{V}_{B,-1}^{(L)}&0\\ \lx@intercol\hfil 0\hfil\lx@intercol\\ 0&-{\overleftarrow{P_{R}^{\prime}}}{V}_{A,1}^{(R)}\\ 0&{P_{R}^{\prime}}^{\dagger}{V}_{B,0}^{(R)}\\ \end{pmatrix}, (109)

where {ΨC(l)}\left\{\Psi_{C}^{(l)}\right\} is the set of wavefunctions for the central section, for l=1Npro(L)+Npro(R)l=1\dots N_{\rm pro}^{(L)}+N_{\rm pro}^{(R)}, stored as columns. In the above, we used Eqs. (105), (106).

The rank of the main matrix in Eq. (109) is equal to Npro(L)+2NCM+Npro(R)N_{\rm pro}^{(L)}+2N_{C}M+N_{\rm pro}^{(R)}, where MM denotes the number of vertical sections, each containing (up to) 2NC2N_{C} lattice sites. Although the shape of the central section is — in principle — irregular, a site-numbering scheme analogous to that used for the leads can be applied. In case of a considerable number of disconnected lattice sites, an additional enumeration for the central part can be applied to eliminate the matrix elements corresponding to disconnected sites and to reduce the rank of the main matrix.

For the total number of sites 2NCM<5×1052N_{C}M<5\times{}10^{5}, such as in the numerical examples presented in the main text, one can use standard linear-algebra software to solve the linear system given by Eq. (109) numerically and find the unknowns, including all elements of the scattering matrix SS (107). We used the double precision LAPACK routine zgbsv, see Ref. lapack99 , which employs the band storage scheme for the main matrix with 2NC12N_{C}-1 subdiagonals and 2NC12N_{C}-1 superdiagonals. Assuming that the proportions of the middle section are not very different from those of the square, i.e., NCMNtotN_{C}\sim{}M\sim{}\sqrt{N_{\rm tot}} (with the total number of sites NtotN_{\rm tot}) we can estimate the computational complexity to be 𝒪(Ntot2){\cal O}(N_{\rm tot}^{2}), which is equivalent to the complexity of the more commonly used recursive Green’s function method Lew13 .

Since the normal modes in the left and right leads are calculated independently, we can validate the final numerical output by checking the unitarity condition for the scattering matrix, SS=SS=𝕀SS^{\dagger}{}=S^{\dagger}{}S=\mathbb{I}. The deviation from unitarity is quantified by

εS=max{|(SS)llδll|, 1l,lNpro(L)+Npro(R)}.\varepsilon_{S}=\mbox{max}\left\{\left|\left(S^{\dagger}S\right)_{ll^{\prime}}-\delta_{ll^{\prime}}\right|,\ {1\leqslant{}l,l^{\prime}\leqslant{}N_{\rm pro}^{(L)}\!+\!N_{\rm pro}^{(R)}}\right\}. (110)

In the numerical problems considered here, the above does not exceed εS106\varepsilon_{S}\lesssim{}10^{-6}; the maximal value is approached for the half-disk system, for which the number of propagating modes in the right (i.e., the wider) lead is 52Npro(R)53752\leqslant{}N_{\rm pro}^{(R)}\leqslant{}537 for the energy range of 0.1(E+V0)/t00.90.1\leqslant{}(E+V_{0})/t_{0}\leqslant{}0.9.

If more than two leads contact the central system, a generalization is straightforward, provided we have a group of (one or more) parallel left leads and a group of parallel right leads. In such a case, the block structure of Eq. (109) is preserved, and it is only necessary to modify the contents of the blocks connecting the central section and the leads accordingly. For some more complex cases, relevant graph algorithms are implemented in the KWANT package Gro14 .

For much larger systems, the direct lattice approach presented above must be replaced by the method truncating the wavefunction within orthogonal polynomials, such as recently implemented in the KITE software Joa20 .

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