Contrasting the theoretical properties of hydrogen in SnO{sub 2}, In{sub 2}O{sub 3}, and TiO{sub 2}
- Department of Physics and Sherman Fairchild Laboratory, Lehigh University, Bethlehem, PA 18015 (United States)
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.
- OSTI ID:
- 22263715
- Journal Information:
- AIP Conference Proceedings, Vol. 1583, 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); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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