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

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.

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• Electronic structure of monolayer antimonene nanoribbons under out-of-plane and transverse bias
• Transferability of self-energy correction in tight-binding basis constructed from first principles
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems