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arXiv · 1407.5880

Oxygen defects in phosphorene

A. Ziletti·A. Carvalho·D. K. Campbell·D. F. Coker·A. H. Castro Neto
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Abstract

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.

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A. Ziletti, A. Carvalho, D. K. Campbell, D. F. Coker, A. H. Castro Neto. 2014-08-14. Oxygen defects in phosphorene. https://doi.org/10.1103/physrevlett.114.046801

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