Structure and stability of two dimensional phosphorene with O or NH functionalization

Abstract

We investigate the stability and electronic properties of oxy-(O) or imine-(NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations. Our thermodynamic analysis shows that oxy-functionalized phosphorene can be formed under the conditions ranging from ultrahigh vacuum to high concentrations of molecular O₂, while the imide-functionalized phosphorene can be formed at relatively high concentrations of molecular N₂H₂. In addition, our Born–Oppenheimer molecular dynamics (BOMD) simulation shows that under ambient conditions both O₂ and N₂H₂ can etch phosphorene away.