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Author Abdelouahed, Samir ♦ McKenna, Keith P.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ACTIVATION ENERGY ♦ DIPOLE MOMENTS ♦ ELECTRIC FIELDS ♦ ELECTRODES ♦ EV RANGE ♦ HOLES ♦ OXYGEN ♦ TITANIUM ♦ TITANIUM OXIDES ♦ TRAPPING ♦ VACANCIES
Abstract First principles calculations are employed to identify atomistic pathways for the generation of vacancy-interstitial pair defects in TiO{sub 2}. We find that the formation of both oxygen and titanium defects induces a net dipole moment indicating that their formation can be assisted by an electric field. We also show that the activation barrier to formation of an oxygen vacancy defect can be reduced by trapping of holes which may be injected by the electrode. The calculated activation energies suggest that generation of titanium defects is more favorable than generation oxygen defects although activation energies in both cases are relatively high (>3.3 eV). These results provide much needed insight into an issue that has been widely debated but for which little definitive experimental information is available.
ISSN 00218979
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-10-07
Publisher Place United States
Journal Journal of Applied Physics
Volume Number 118
Issue Number 13


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