相关论文: Nonmonotonic band gap evolution in bent phosphoren…

Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…

Cladding structures of photonic band-gap fibers often have air-holes of non-circular shape and, typically, close-to-hexagonal air holes with curved corners are observed. We study photonic band-gaps in such structures by aid of a…

Effects of antidot lattices on electronic structures of graphene and hexagonal BN (h-BN) are investigated using the first principles method based on density functional theory. For graphene, we find that when the antidot lattice is along the…

In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…

We numerically study the effect of the edge states on the conductance and thermopower in zigzag phosphorene nanoribbons (ZPNRs) based on the tight-binding model and the scattering-matrix method. It is interesting to find that the band…

Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…

We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…

From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of…

The electrons in undoped graphene behave as massless Dirac fermions. Therefore graphene can serve as an unique condensed-matter laboratory for the study of various relativistic effects, including quantum electrodynamics (QED) phenomena.…

Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…

Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…

We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile…

The absence of a band gap in graphene restricts its straight forward application as a channel material in field effect transistors. In this letter, we report on a new approach to engineer a band gap in graphene field effect devices (FED) by…

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…

The anisotropy in resonant tunneling transport through an electrostatic barrier in mono layer black phosphorus either in presence or in absence of an oscillating potential is studied. Non-perturbative Floquet theory is applied to solve the…

We investigate band-gap tuning of bilayer graphene between hexagonal boron nitride sheets, by external electric fields. Using density functional theory, we show that the gap is continuously tunable from 0 to 0.2 eV, and is robust to…

Energy bandgap largely determines the optical and electronic properties of a semiconductor. Variable bandgap therefore makes versatile functionality possible in a single material. In layered material black phosphorus, the bandgap can be…

Recently, modulation of the energy bandgap of graphene when gas molecules are adsorbed to its surface has been proved to be possible. Motivated by this, based on numerical calculations, we investigate the effect of the associated bandgap…