Hybrid functional studies of the oxygen vacancy in TiO2
- Author(s)
- Anderson Janotti, Joel B. Varley, Patrick Rinke, N. Umezawa, Georg Kresse, Chris G. Van de Walle
- Abstract
The electronic and structural properties of the oxygen vacancy (V-O) in rutile TiO2 are studied using generalized Kohn-Sham theory with the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. The HSE approach corrects the band gap and allows for a proper description of defects with energy levels close to the conduction band. According to the HSE calculations, VO is a shallow donor for which the +2 charge state is lower in energy than the neutral and +1 charge states for all Fermi-level positions in the band gap. The formation energy of V-O(2+) is relatively low in n-type TiO2 under O-poor conditions but it rapidly increases with the oxygen chemical potential. This is consistent with experimental observations where the electrical conductivity decreases with oxygen partial pressure.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of California, Santa Barbara
- Journal
- Physical Review B
- Volume
- 81
- No. of pages
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.81.085212
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/cdbe0805-360c-48ca-a905-aa87f8d4a74b