相关论文: Phosphorene analogues: isoelectronic two-dimension…

We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…

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…

The success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust,…

We predict enormous piezoelectric effects in intrinsic monolayer group IV monochalcogenides (MX, M=Sn or Ge, X=Se or S), including SnSe, SnS, GeSe and GeS. Using first-principle simulations based on the modern theory of polarization, we…

The family of group IV-VI monochalcogenides has an atomically puckered layered structure, and their atomic bond configuration suggests the possibility for the realization of various polymorphs. Here, we report the synthesis of the first…

We find that several layer-phase group-III monochalcogenides, including GaS, GaSe and InSe, are piezoelectric in the monolayer form. First-principles calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe and InSe…

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…

Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…

Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…

Group-IV monochalcogenides are a family of two-dimensional puckered materials with an orthorhombic structure that is comprised of polar layers. In this article, we use first principles calculations to show the multistability of monolayer…

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…

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,…

Monolayer group-IV monochalcogenides (MX, M = Ge, Sn, Pb; X = S, Se, Te) are a family of novel two-dimensional (2D) materials that have atomic structures closely related to that of the staggered black phosphorus lattice. The structure of…

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…

SnSe, a group IV-VI monochalcogenide with layered crystal structure similar to black phosphorus, has recently attracted extensive interests due to its excellent thermoelectric properties and potential device applications. Experimental…

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…

The two-dimensional ferroelectrics GeS, GeSe, SnS and SnSe are expected to have large spontaneous in-plane electric polarization and enhanced shift-current response. Using density functional methods, we show that these materials also…

A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…

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…

III-VI post-transition metal chalcogenides (InSe and GaSe) are a new class of layered semiconductors, which feature a strong variation of size and type of their band gaps as a function of number of layers (N). Here, we investigate…