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

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.

appears in RSC Advances, 2014

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• Lithium intercalation drives remarkable mechanical properties deterioration in bulk and single-layered phosphorus: A first-principles study
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• Strain-controlled thermoelectric properties of phosphorene hetero-bilayers