Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

Abstract

The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic properties of the substrate are effectively tuned by substitutional doping. After doping, NO adsorbed on four kinds of substrates were investigated. The results demonstrate that NO exhibits a chemisorption character on Al-, B- and Si-doped arsenene while a physisorption character on S-doped arsenene with moderate adsorption energy. Due to the adsorption of NO, the band structures of the four systems have great changes. It reduces the energy gap of Al- and B-doped arsenene and opens the energy gap of S- and Si-doped arsenene. The large charge depletion between the NO molecule and the dopant demonstrates that there is a strong hybridization of orbitals at the surface of the doped substrate because of the formation of a covalent bond, except for S-doped arsenene. It indicates that Al-, B- and Si-doped arsenene might be good candidates as gas sensors to detect NO gas molecules owning to their high sensitivity.