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Article
First-principles calculation of electronic structure of V-doped anatase TiO2
Article first published online: 3 AUG 2010
DOI: 10.1002/cphc.201000329
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Long, R. and English, N. J. (2010), First-principles calculation of electronic structure of V-doped anatase TiO2. ChemPhysChem, 11: 2606–2611. doi: 10.1002/cphc.201000329
Publication History
- Issue published online: 16 AUG 2010
- Article first published online: 3 AUG 2010
- Manuscript Received: 23 APR 2010
Funded by
- Irish Research Council for Science, Engineering and Technology (IRCSET
Keywords:
- density functional calculations;
- electronic structure;
- interstitial sites;
- oxygen vacancies;
- titanium dioxide
Abstract
The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V-doping.