Journal
JOURNAL OF APPLIED PHYSICS
Volume 115, Issue 20, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4878415
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Funding
- Engineering and Physical Sciences Research Council [EP/J011592/1] Funding Source: researchfish
- EPSRC [EP/J011592/1] Funding Source: UKRI
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The defect formation energies and atomic geometries of interstitial hydrogen in its different charge states in a number of wide band gap oxides are calculated by the Heyd, Scuseria, Ernzerhof hybrid functional. As in semiconductors, two behaviours are found, it acts either as an amphoteric defect or as a shallow donor. There are large scale lattice relaxations between the different charge states for the case of the amphoteric defect. Interestingly, we find that the +/- transition level does have a good alignment below the vacuum level, as was found previously for tetrahedral semiconductors. (C) 2014 AIP Publishing LLC.
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