title: Oxygen defects in phosphorene.
abstract: Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a mechanism for phosphorene oxidation involving reactive dangling oxygen atoms and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene.
authors: Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA.
authors: A
authors: A
authors: Ziletti
authors: Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore, Singapore.
authors: A
authors: A
authors: Carvalho
authors: Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA.
authors: D K
authors: DK
authors: Campbell
authors: Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA and Freiburg Institute for Advanced Studies (FRIAS), University of Freiburg, D-79104 Freiburg, Germany.
authors: D F
authors: DF
authors: Coker
authors: Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore, Singapore and Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA.
authors: A H
authors: AH
authors: Castro Neto