Related papers: Atomistic quantum transport modeling of metal-grap…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We present self-consistent calculations of electron transport in graphene nanoconstrictions within the Hartree approximation. We consider suspended armchair ribbons with V-shaped constrictions having perfect armchair or zigzag edges as well…
Quantum transport properties in molecularly thin perovskite/graphene heterostructure are experimentally investigated by Shubnikov-de Hass (SdH) oscillation and photo-resistance spectroscopy. We find an efficient charge transfer between the…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
I. Introduction (Preface, Nanostructures in Si Inversion Layers, Nanostructures in GaAs-AlGaAs Heterostructures, Basic Properties). II. Diffusive and Quasi-Ballistic Transport (Classical Size Effects, Weak Localization, Conductance…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
We investigate transport properties of the junctions in which the graphene nanoribbon with the zigzag shaped edges consisting of the $N$ legs is sandwiched by the two normal metals by means of recursive Green's function method. The…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…
Graphene nanoribbons with perfect edges are predicted to exhibit interesting electronic and spintronic properties, notably quantum-confined bandgaps and magnetic edge states. However, graphene nanoribbons produced by lithography have, to…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or Boron atoms at the edges. A field effect…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
The characteristics of energy band spectrum of armchair graphene nanoribbons in presence of line defect are analyzed within a simple non-interacting tight-binding framework. In metallic nanoribbons an energy gap may or may not appear in the…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
Based on the nearest-neighbor tight-binding model, we present analytical description of low-energy electron transport through a symmetrical junction of two semimetal armchair ribbons. The results obtained demonstrate the transmission…
We study the transport of charge carriers through finite graphene structures. The use of numerical exact kernel polynomial and Green function techniques allows us to treat actual sized samples beyond the Dirac-cone approximation.…
We investigate the transmission of electrons between conducting nanoribbon leads oriented at multiples of 60 degrees with respect to one another, connected either directly or through graphene polygons. A mode-matching analysis suggests that…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…