Journal
CHEMICAL PHYSICS LETTERS
Volume 527, Issue -, Pages 63-66Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.01.009
Keywords
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Funding
- National High Technology Research and Development Program of China (863 Program) [2009AA302320]
- National Natural Science Foundation of China [50872005]
- National Basic Research Program of China [2007CB613306]
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The electronic structures and optical properties of N-, W-, non-compensated (N, W) and compensated (2N, W) doped anatase TiO2 have been investigated using spin-polarized density functional theory. The calculated results demonstrate that compensated (2N, W) codoped TiO2 system not only gives rise to a much more effective band gap narrowing than non-compensated codoping and monodoping systems, but also forms the continuum states above the top of the valence band and eliminates the local energy states. We predict that compensated (2N, W) codoped TiO2 could serve as efficient visible-light photocatalyst. (C) 2012 Elsevier B. V. All rights reserved.
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