Electronic properties of a pristine and NH3/NO2 adsorbed buckled arsenene monolayer

Abstract

Analogous to exfoliated 2D sheets of black phosphorene, arsenene is an atomically thin layer of the arsenic crystal. In this paper, we investigate the sensitivity of a pristine arsenene sheet for NH₃ and NO₂ molecules in terms of binding energy, nature of bonding, density of states and current–voltage characteristics. The calculated results based on density functional theory find that both NH₃ and NO₂ molecules show a significant affinity for arsenene leading to strong physisorption with significant electronic charge transfer. The calculated I–V characteristics reveal that physisorption of NH₃ and NO₂ induces modifications in the conductivity of pristine arsenene. Incorporation of Ge in arsenene leads to enhanced binding of NH₃ and NO₂ via chemisorption on arsenene.