Related papers: Out-of-plane structural flexibility of phosphorene

Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…

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…

In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using as reference the band structure obtained by a…

We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…

We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210…

Atomic structure of single-crystalline black phosphorus was studied by high resolution synchrotron-based photoelectron diffraction (XPD). The results show that the topmost phosphorene layer in the black phosphorus is slightly displaced…

Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…

Recent success in synthesizing two-dimensional borophene on silver substrate attracts strong interest in exploring its possible extraordinary physical properties. By using the density functional theory calculations, we show that borophene…

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…

Polycrystalline graphene has an inherent tendency to buckle, i.e. develop out-of-plane, three-dimensional structure. A force applied to stretch a piece of polycrystalline graphene influences the out-of-plane structure. Even if the graphene…

Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…

Phosphorene, a single layer of black phosphorus, is a direct-band gap two-dimensional semiconductor with promising charge and spin transport properties. The electronic band structure of phosphorene is strongly affected by the structural…

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…

We report the electronic structure and optical absorption spectra of monolayer black phosphorus (phosphorene) nanoribbons (PNRs) via first-principles simulations. The band gap of PNRs is strongly enhanced by quantum confinement. However,…

In recent years, single element two-dimensional atom crystal materials have aroused extensive interest in many applications. Blue phosphorus, successfully synthesized on Au substrate by molecular beam epitaxy not long ago, shows unusual…

The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…

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…

Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…

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…

Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all phosphorene nanotubes exhibit an intricate direct-to-indirect…