Issue 89, 2014

Structure and stability of two dimensional phosphorene with [double bond, length as m-dash]O or [double bond, length as m-dash]NH functionalization

Abstract

We investigate the stability and electronic properties of oxy-([double bond, length as m-dash]O) or imine-([double bond, length as m-dash]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.

Graphical abstract: Structure and stability of two dimensional phosphorene with  [[double bond, length as m-dash]] O or  [[double bond, length as m-dash]] NH functionalization

Supplementary files

Article information

Article type
Communication
Submitted
31 Mar 2014
Accepted
23 Sep 2014
First published
24 Sep 2014

RSC Adv., 2014,4, 48017-48021

Author version available

Structure and stability of two dimensional phosphorene with [double bond, length as m-dash]O or [double bond, length as m-dash]NH functionalization

J. Dai and X. C. Zeng, RSC Adv., 2014, 4, 48017 DOI: 10.1039/C4RA02850C

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