Related papers: Superior mechanical flexibility of phosphorene and…

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…

The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we…

The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we…

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…

Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…

Using molecular dynamics (MD) simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular PNT structure plays an important role. It is proposed that…

Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…

Anisotropic two-dimensional layered materials with low-symmetric lattices have attracted increasing attention due to their unique orientation-dependent mechanical properties. Black arsenic (b-As), with the puckered structure, exhibits…

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…

Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…

We perform classical molecular dynamics to investigate the effects of mechanical strain on single-layer black phosphorus nanoresonators at different temperatures. We find that the resonant frequency is highly anisotropic in black phosphorus…

Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…

Central to most applications involving monolayer graphene is its mechanical response under various stress states. To date most of the work reported is of theoretical nature and refers to tension and compression loading of model graphene.…

Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…

Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moir\'e systems is finite and might restrict macroscopic…

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…

Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…

Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to "redefine"…