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.
ASJC Scopus subject areas
- Chemical Engineering(all)