Oxygen, invariably present in a normal working environment, is 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 forms of oxygen are electrically inactive and lead only to minor distortions of the lattice, there are a number of low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a possible mechanism for phosphorene oxidation and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene due to their ability to establish hydrogen bonds.
Cite
@article{arxiv.1407.5880,
title = {Oxygen defects in phosphorene},
author = {A. Ziletti and A. Carvalho and D. K. Campbell and D. F. Coker and A. H. Castro Neto},
journal= {arXiv preprint arXiv:1407.5880},
year = {2015}
}