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Title: Contrasting the theoretical properties of hydrogen in SnO{sub 2}, In{sub 2}O{sub 3}, and TiO{sub 2}

Stavola et al. have used IR spectroscopy to study H and D in single crystals of SnO{sub 2}, In{sub 2}O{sub 3}, and TiO{sub 2}. Their work indicates that H acts as a shallow donor in SnO{sub 2} and In{sub 2}O{sub 3}, while in TiO{sub 2}, the electron becomes self-trapped at a Ti site near H. We have undertaken extensive calculations on different H-related defect structures in these materials, using the DFT code CRYSTAL06 with a hybrid Hamiltonian. These calculations have involved not only intrinsic H-related defects, but also defects containing metal impurities. The results serve to narrow the possible choices of defects observed experimentally, and in the best cases, to strongly support particular defect models.
Authors:
; ;  [1]
  1. Department of Physics and Sherman Fairchild Laboratory, Lehigh University, Bethlehem, PA 18015 (United States)
Publication Date:
OSTI Identifier:
22263715
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1583; Journal Issue: 1; Conference: ICDS-2013: 27. international conference on defects in semiconductors, Bologna (Italy), 21-26 Jul 2013; 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; DEFECTS; ELECTRONS; HAMILTONIANS; HYDROGEN; IMPURITIES; INDIUM OXIDES; INFRARED SPECTRA; MONOCRYSTALS; TIN OXIDES; TITANIUM OXIDES