We investigate 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 concentration of molecular N2H2. In addition, our Born-Oppenheimer molecular dynamics (BOMD) simulation shows that at the ambient condition both O2 and N2H2 can etch phosphorene away.
Cite
@article{arxiv.1409.7719,
title = {Structure and Stability of Two Dimensional Phosphorene with =O or =NH Functionalization},
author = {Jun Dai and Xiao Cheng Zeng},
journal= {arXiv preprint arXiv:1409.7719},
year = {2014}
}