相关论文: Third nearest neighbor parameterized tight biding …

We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…

Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…

We study analytically, based on the tight-binding model, the electronic band structure of armchair AA-stacked bilayer graphene nanoribbons (BLGNRs) in several regimes. We apply hard-wall boundary conditions to determine the discretion…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…

We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…

We present an analytical investigation of the quasi-Coulomb impurity states in a narrow gapped armchair graphene nanoribbon (GNR) in the presence of a uniform external electric field directed parallel to the ribbon axis. The effect of the…

An analytical study of discrete and resonant impurity quasi-Coulomb states in a narrow gaped armchair graphene nanoribbon (GNR) is performed. We employ the adiabatic approximation assuming that the motions parallel ("slow") and…

With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon junctions self-consistently. Tight-binding approximation…

According to the tight-binding approximation, we investigate the electronic structures of graphene ribbons with zigzag shaped edges (ZGRs) and armchair shaped edges (AGRs) drawn by the tensile force, and obtain the analytic relations…

The thermoelectric properties of armchair graphene nanoribbons (AGNRs) with array characteristics are investigated theoretically using the tight-binding model and Green's function technique. The AGNR structures with array characteristics…

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…

We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a…

In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…

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 size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…

We use computer simulations and scaling arguments to investigate statistical and structural properties of a semiflexible ribbon composed of isosceles triangles. We study two different models, one where the bending energy is calculated from…

We study the edge magnetization and the local density of states of chiral graphene nanoribbons using a {\pi}-orbital Hubbard model in the mean-field approximation. We show that the inclusion of a realistic next-nearest hopping term in the…

Using a combination of accurate density-functional theory and a nonequilibrium Green function's method, we calculate the ballistic thermal conductance characteristics of tensile-strained armchair (AGNR) and zigzag (ZGNR) edge graphene…