Prediction of the Chemical Trends of Oxygen Vacancy Levels in Binary Metal Oxides

Wan Jian Yin, Su Huai Wei, Mowafak M. Al-Jassim, Yanfa Yan

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42 Scopus Citations

Abstract

We propose simple principles to predict qualitatively the chemical trends of oxygen vacancy levels in binary metal oxides by analyzing the atomic wavefunction characters of the conduction-band minimum (CBM). We show that if the CBM is a metal-oxygen antibonding state due to either s-s coupling, p-p coupling, or p-d coupling, then, in general, the oxygen vacancy level is deep. The stronger coupling leads to deeper levels. If the CBM is a non-bonding d state, then the oxygen vacancy level could be shallow. These principles are confirmed by the calculated trends of oxygen vacancy levels in representative binary metal oxides using hybrid density-functional method.

Original languageAmerican English
Article number142109
Number of pages3
JournalApplied Physics Letters
Volume99
Issue number14
DOIs
StatePublished - 3 Oct 2011

NREL Publication Number

  • NREL/JA-5200-49292

Keywords

  • CBM
  • chemical trends
  • conduction-band-minimum
  • metal oxides
  • oxygen vacancy

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