相关论文: Strain-tunable band parameters of ZnO monolayer in…

Using full-potential density functional calculations within local density approximation (LDA), we found mechanically tunable band-gap in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure, by simulated application of in-plane…

Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…

Our First-principles Full-Potential Density Functional Theory (DFT) calculations show that a monolayer of ZnS (ML-ZnS), which is predicted to adopt a graphene-like planar honeycomb structure with a direct band gap, undergoes strain-induced…

First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…

We present ab initio calculations on the effect of in-plane equi-biaxial strain on the structural and electronic properties of hypothetical graphene-like GaN monolayer (ML-GaN). It was found that ML-GaN got buckled for compressive strain in…

Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN…

Using first-principle plane wave method we investigate the effects of static charging on structural, elastic, electronic and magnetic properties of suspended, single layer graphene, graphane, fluorographene, BN and MoS2 in honeycomb…

Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…

Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12 can open a band gap of 14.5 meV in graphene, increase its…

The elastic, piezoelectric, electronic, and optical properties of a single ZnO monolayer (SZOML) with graphene-like structure are investigated from the first-principles calculations. The phonon dispersion curves contain three acoustic and…

ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…

The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…

The honeycomb lattice of graphene is a unique two-dimensional (2D) system where the quantum mechanics of electrons is equivalent to that of relativistic Dirac fermions. Novel nanometer-scale behavior in this material, including electronic…

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…

This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…

In this work we study theoretically the electronic properties of a sheet of graphene grown on a periodic heterostructure substrate. We write an effective Dirac equation, which includes a dependence of both the band gap and the Fermi…

The light-like dispersion of graphene monolayer results in many novel electronic properties in it1, however, this gapless feature also limits the applications of graphene monolayer in digital electronics2. A rare working solution to…

Group V element analogues of graphene have attracted a lot attention recently due to their semiconducting band structures, which make them promising for next generation electronic and optoelectronic devices based on two-dimensional…

Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…

Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…