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

摘要

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