Structure and Stability of Two Dimensional Phosphorene with =O or =NH Functionalization

TL;DR

This study uses density-functional theory to analyze the stability and electronic properties of oxy- and imine-functionalized monolayer phosphorene, revealing their formation conditions and potential etching effects at ambient conditions.

Contribution

It provides new insights into the stability, formation conditions, and etching behavior of functionalized phosphorene with =O and =NH groups.

Findings

Oxy-functionalized phosphorene forms under high O2 conditions

Imide-functionalized phosphorene forms at high N2H2 concentrations

Both O2 and N2H2 can etch phosphorene at ambient conditions

Abstract

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.