相关论文: Geometrical and electrical modulation on the trans…
Transport properties of narrow two-dimensional conducting wires in which the electron scattering is caused by side edges' roughness have been studied. The method for calculating dynamic characteristics of such conductors is proposed which…
Silicene and related buckled materials are distinct from both the conventional two dimensional electron gas and the famous graphene due to strong spin orbit coupling and the buckled structure. These materials have potential to overcome…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Magic-angle twisted bilayer graphene is a tunable material with remarkably flat energy bands near the Fermi level, leading to fascinating transport properties and correlated states at low temperatures. However, grown pristine samples of…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
Using a semiclassical Boltzmann transport equation (BTE) approach, we derive analytical expressions for electric and thermoelectric transport coefficients of graphene in the presence and absence of a magnetic field. Scattering due to…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…
We adopt the tight-binding mode-matching method to study the strain effect on silicene heterojunctions. It is found that valley- and spin-dependent separation of electrons cannot be achieved by the electric field only. When a strain and an…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…