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First-principles calculation of electronic structure of V-doped anatase TiO2

Authors

  • Run Long Dr.,

    1. SEC Strategic Research Cluster
    2. The Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4 (Ireland), Fax: (+353) 1-716-1177
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  • Niall J. English Dr.

    1. SEC Strategic Research Cluster
    2. The Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4 (Ireland), Fax: (+353) 1-716-1177
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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.

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