相关论文: An Extended Huckel Theory based Atomistic Model fo…

It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…

We study the effects of uniaxial strains on the transport properties of the graphene nanoribbons(GNRs) connected with two metallic leads in heterojunctions, using the transfer matrix method. Two typical GNRs with zigzag and armchair…

We present a first-principles calculation of the optical properties of armchair-edged graphene nanoribbons (AGNRs) with many-electron effects included. The reduced dimensionality of the AGNRs gives rise to an enhanced electron-hole binding…

The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…

We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…

Atomically precise graphene nanoribbons are a promising emerging class of designer quantum materials with electronic properties that are tunable by chemical design. However, many challenges remain in the device integration of these…

Gaussian deformation in graphene structures exhibits an interesting effect in which flower-shaped confinement states are observed in the deformed region [Carrillo-Bastos et al., Phys. Rev. B 90 041411 (2014)]. To exploit such a deformation…

A theory of electron states for graphene nanoribbons with a smoothly varying width is developed. It is demonstrated that the standard adiabatic approximation allowing to neglect the mixing of different standing waves is more restrictive for…

Study on the electronic transport of a large scale two dimensional system by the transfer matrix method (TMM) based on the Sch\"{o}rdinger equation suffers from the numerical instability. To address this problem, we propose a renormalized…

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…

Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…

We examine the possibility of using graphene nanoribbons (GNRs) with directly substituted chromium atoms as spintronic device. Using density functional theory, we simulate a voltage bias across a constructed GNR in a device setup, where a…

The coherent spin-polarized electron transport through a zigzag-edge graphene flake (ZGF), sandwiched between two semi-infinite armchair graphene nanoribbons, is investigated by means of Landauer-Buttiker formalism. To study the edge…

We present theoretical foundations and numerical demonstration of an efficient method for performing time-dependent many-electron simulations for electronic transport. The method employs the concept of stroboscopic wavepacket basis for the…

We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons (AGNRs). Non-equilibrium Greens function (NEGF) with different approximations of…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…

This paper investigates the mathematical properties of independent-electron models for twisted bilayer graphene by examining the density-of-states of corresponding single-particle Hamiltonians using tools from semiclassical analysis. This…

The electronic and transport properties of an extended linear defect embedded in a zigzag nanoribbon of realistic width are studied, within a tight binding model approach. Our results suggest that such defect profoundly modify the…

The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…

The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of…