Structure and stability of two dimensional phosphorene with O or NH functionalization

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)48017-48021
Number of pages5
JournalRSC Advances
Volume4
Issue number89
DOIs
StatePublished - 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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