相关论文: Direct Band Gaps in Group IV-VI Monolayer Material…

The group-IV monochalcogenides SnS, GeS, SnSe and GeSe form a family within the wider group of semiconductor `phosphorene analogues'. Here, we used first principles calculations to investigate systematically their structural, electronic and…

In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional…

Recently phosphorene, monolayer honeycomb structure of black phosphorus, was experimentally manufactured and attracts rapidly growing interests. Here we investigate stability and electronic properties of honeycomb structure of arsenic…

We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…

Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…

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…

Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…

Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers with buckled honeycomb structure. It is found that all these…

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…

Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…

The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principles calculations, we systematically investigate the…

Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…

Based on first-principles density functional calculations, we show that SnS and SnSe layers can form mechanically rigid heterostructures with the constituent puckered or buckled monolayers. Due to the strong interlayer coupling, the…

Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…

Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…

New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…

Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…

One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…

We consider electronic and optical properties of group III-Nitride monolayers using first-principle calculations. The group III-Nitride monolayers have flat hexagonal structures with almost zero planar buckling, $\Delta$. By tuning the…