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- Title
Interaction of oxygen vacancy and its impact on transmission coefficient in oxygen-deficient titanium dioxide: Ab initio calculations.
- Authors
Li, Lei; Li, WENshi; Ji, Aimin; Wang, Ziou; Zhu, Canyan; Zhang, Lijun; Yang, JianfENg; Mao, Ling ‐ FENg
- Abstract
Ab initio calculations on the interaction of the oxygen vacancy and its impact on the transmission coefficients in oxygen-deficient TiO2 are reported. It is found that the separated oxygen vacancies or divacancies produce partial shallow defect energy levels below the conduction-band edge as weak interactions between these vacancies. On the contrary, for the ordering oxygen divacancies, we observe that the defect energy levels fill in the bandgap. A much higher extent is found for the ordering oxygen divacancies in both columns of the supercell due to the appearance of many reduced Ti3+ ions. As a result, these oxygen divacancies expand the transmission range and improve the transmission coefficients. The microscopic origin of the oxygen-vacancy interaction is helpful to clarify the mechanism of the resistive switching phenomenon.
- Subjects
AB initio quantum chemistry methods; STANNIC oxide; TITANIUM dioxide; OXYGEN; SOLID state physics
- Publication
Physica Status Solidi (B), 2015, Vol 252, Issue 12, p2735
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.201552360