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Title: Behaviour of hydrogen in wide band gap oxides

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.
Authors:
;  [1]
  1. Department of Engineering, Cambridge University, Cambridge CB2 1PZ (United Kingdom)
Publication Date:
OSTI Identifier:
22304350
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHARGE STATES; COMPUTERIZED SIMULATION; DEFECTS; FORMATION HEAT; HYDROGEN; OXIDES; RELAXATION; SEMICONDUCTOR MATERIALS