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Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
Long, Run; English, Niall J.
The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, leading to band gap narrowing. For Zr-doping, Zr 4d orbitals reside well into the conduction band, with essentially no band gap change. For F/Zr–codoping, the electronic structure is similar to that for F–monodoping, where Ti3+ gap states are induced by both the oxygen vacancy and F dopant. The influence of oxygen vacancies indicates that interplay between dopants and oxygen vacancies is key for improvement of photocatalytic activity. The theoretical findings present a reasonable explanation of recent experimental results. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Other funder Irish Centre for High-End Computing (ICHEC)
Keyword(s): F/Zr codoping; Oxygen vacancy; Electronic structure; TiO2; Titanium dioxide; Doped semiconductors; Density functionals
Publication Date:
Type: Journal article
Peer-Reviewed: Unknown
Language(s): English
Institution: University College Dublin
Publisher(s): Elsevier
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:42 Last Updated: 2018-10-11 15:27:29