Journal
CHEMICAL PHYSICS LETTERS
Volume 567, Issue -, Pages 34-38Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2013.02.070
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Funding
- National Natural Science Foundation of China [21106003]
- Foundation of Excellent Doctoral Dissertation of Beijing City [YB20091001001]
- Beijing Novel Program [Z12111000250000]
- 'Chemical Grid Project' of BUCT
- Supercomputing Center of Chinese Academy of Sciences (SCCAS)
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The electronic structures and optical properties of the rutile TiO2 doped by C, (2Sb, C), (2Nb, C), (Nb + Sb, C) have been investigated by density functional theory plus U calculations. It is found that (2Sb, C), (2Nb, C), (Nb + Sb, C) codoping results in band gap narrowing, due to the appearance of the mid-bandgap states from C 2p and the introduction of Sb 5s and Nb 4d states. In addition, the rutile TiO2 codoped by (Nb + Sb, C) and (2Nb, C) is much more effective for the enhancement of visible light absorption than that for C monodoping and (2Sb, C) codoping. (C) 2013 Elsevier B. V. All rights reserved.
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