相关论文: Structural Transition in Layered As$_{\sf\textbf{1…

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…

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…

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…

Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…

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…

We investigate a previously unknown phase of phosphorus that shares its layered structure and high stability with the black phosphorus allotrope. We find the in-plane hexagonal structure and bulk layer stacking of this structure, which we…

Two-dimensional (2D) layered materials with diverse properties have attracted significant interest in the past decade. The layered materials discovered so far have covered a wide, yet discontinuous electromagnetic spectral range from…

Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…

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…

As the only non-carbon elemental layered allotrope, few-layer black phosphorus or phosphorene has emerged as a novel two-dimensional (2D) semiconductor with both high bulk mobility and a band gap. Here we report fabrication and transport…

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,…

We propose four different thermodynamically stable structural phases of arsenic monolayers based on ab-initio density functional theory calculations all of which undergo a topological phase transition on application of a perpendicular…

The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…

In 2D materials, the quantum confinement and van der Waals-type interlayer interactions largely govern the fundamental electronic and optical properties, and the dielectric screening plays a dominant role in the excitonic properties. This…

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…

Two-dimension (2D) semiconductor materials have attracted much attention and research interest for their novel properties suitable for electronic and optoelectronic applications. In this paper, we have proposed an idea in new 2D materials…

We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…

We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…

Two-dimensional (2D) layered materials emerge in recent years as a new platform to host novel electronic, optical or excitonic physics and develop unprecedented nanoelectronic and energy applications. By definition, these materials are…

The bandgap dependence on the number of atomic layers of some families of 2D-materials, can be exploited to engineer and use lateral heterostructures (LHs) as high-performance Field-Effect Transistors (FET). This option can provide very…