Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations

TL;DR

This paper develops a tight-binding model for monolayer arsenene based on GW0 calculations, accurately capturing its electronic structure and magneto-optical properties, enabling large-scale simulations of its behavior under magnetic fields.

Contribution

The paper introduces a simple, accurate tight-binding model for arsenene derived from GW0 calculations, facilitating large-scale studies of its electronic and optical properties.

Findings

The band structure from the TB model matches GW0 results with high accuracy.

ML-As exhibits Landau levels linear with magnetic field and level index.

Optical gap can be effectively tuned by external magnetic fields.

Abstract

Monolayers of group VA elements have attracted great attention with the rising of black phosphorus. Here, we derive a simple tight-binding model for monolayer grey arsenic, referred as arsenene (ML-As), based on the first-principles calculations within the partially self-consistent GW0 approach. The resulting band structure derived from the six p-like orbitals coincides with the quasi-particle energy from GW0 calculations with a high accuracy. In the presence of a perpendicular magnetic field, ML-As exhibits two sets of Landau levels linear with respect to the magnetic field and level index. Our numerical calculation of the optical conductivity reveals that the obtained optical gap is very close to the GW0 value and can be effectively tuned by external magnetic field. Thus, our proposed TB model can be used for further large-scale simulations of the electronic, optical and transport properties of ML-As.