Behaviour of hydrogen in wide band gap oxides
Behaviour of hydrogen in wide band gap oxides
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DOI：
10.1063/1.4878415
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发表时间：
2007-10
影响因子：
3.2
通讯作者：
H. Li;J. Robertson
中科院分区：
文献类型：
--
作者：
H. Li;J. Robertson
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.
