Tunable electronic and magneto-optical properties of monolayer arsenene: From GW_0 approximation to large-scale tight-binding propagation simulations

摘要

Monolayers of the group called 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 to as arsenene (ML-As), based on the tirst-principles calculations within the partially self-consistent GW_0 approach. The resulting band structure derived from the six p-like orbitals coincides with the quasiparticle energy from GW_0 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 GW_0 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.