First-principle calculations of phononic, electronic and optical properties of monolayer arsenene and antimonene allotropes

Performance of arsenene and antimonene double-gate MOSFETs from first principles

In the race towards high-performance ultra-scaled devices, two-dimensional materials offer an alternative paradigm thanks to their atomic thickness suppressing short-channel effects. It is thus urgent to study the most promising candidates in realistic configurations, and here we present detailed multiscale simulations of field-effect transistors based on arsenene and antimonene monolayers as channels. The accuracy of first-principles approaches in describing electronic properties is combined with the efficiency of tight-binding Hamiltonians based on maximally-localised Wannier functions to co…

A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe

Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally functionalized by chemical reactions with various molecules. This work provides a systematic study on the interactions of arsenene with the small molecules, including H2, NH3, O2, H2O, NO, and NO2. It is predicted that O2, H2O, NO, and NO2 are strong acceptors, while NH3 serves as a donor. Importantly, it is shown a negligible charge transfer between H2 and arsenene …

Two Dimensional Allotropes of Arsenene with Wide Range of High and Anisotropic Carrier Mobility

Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused on the honeycomb arsenene monolayers, stability and carrier mobility of non-honeycomb and porous allotropic arsenene are determined using first principles calculations. In addition to five honeycomb structures of arsenene, a total of eight other structures are considered in this study. An extensive analysis comprising energetics, phonon spectra and mechanic…

Nanomechanics of Antimonene Allotropes

Monolayer antimonene has drawn the attention of research communities due to its promising physical properties. But mechanical properties of antimonene is still largely unexplored. In this work, we investigate the mechanical properties and fracture mechanisms of two stable phases of monolayer antimonene -- the $α$ antimonene ($α$-Sb) and the $β$ antimonene ($β$-Sb), through molecular dynamics (MD) simulations. Our simulations reveal that stronger chiral effect results in a greater anisotropic elastic behavior in $β$-antimonene than in $α$-antimonene. In this paper we focus on crack-tip stress d…

Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes

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 properties of 2D antimony (Sb), antimonene. Our calculations show that free-standing α and \b{eta} allotropes of antimonene are stable and semiconducting. The α-Sb has a puckered structure with two atomic sub-layers and \b{eta}-Sb has a buckled hexagonal lattice. The calculated Raman spectra and STM images have distinct features thus facilitating characterization…

揭示SiC衬底上砷烯的结构演化

Uncovering the Structural Evolution Arsenene on SiC Substrate

本文在绝缘SiC衬底上通过分子束外延生长出具有三角结构的新型应变砷烯同素异形体，结合密度泛函理论模拟证实其结构并发现类Peierls相变导致的间接带隙半导体行为。