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First-principles calculation of electronic structure of V-doped anatase TiO2
Long, Run; English, Niall J.
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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Other funder Irish Centre for High-End Computing (ICHEC)
Keyword(s): V-doped anatase TiO2; GGA+U approach; Density functional calculations; Interstitial sites; Oxygen vacancies; Titanium dioxide; Electronic structure; Doped semiconductors; Density functionals
Publication Date:
2011
Type: Journal article
Peer-Reviewed: Unknown
Language(s): English
Institution: University College Dublin
Publisher(s): Wiley
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:42 Last Updated: 2018-10-11 15:27:32