| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Mechanism of Visible Photoactivity of F-Doped TiO2 |
| GUO Mei-Li1, ZHANG Xiao-Dong2, LIANG Chun-Tian1, JIA Guo-Zhi1 |
| 1Department of Physics, Tianjin Institute of Urban Construction, Tianjin 300384 2Department of Health Physics, Institute of Radiation Medicine, Chinese Academy of Medical Sciences and Peking Union Medical College, Tianjin 300192 |
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| Cite this article: |
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GUO Mei-Li, ZHANG Xiao-Dong, LIANG Chun-Tian et al 2010 Chin. Phys. Lett. 27 057103 |
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Abstract We calculate the electronic structure and optical properties of F-doped anatase TiO2. The results indicate that the band gap of F-doped TiO2 increases slightly compared with the pure TiO2. However, it is interesting that the visible absorption of F-doped TiO2 located between 600 and 700 nm is observed, and it enhances gradually with the increasing F concentration. Furthermore, according to the results of densities of states and imaginary part of dielectric functionε2(ω), we propose that the transition between Ti 3d and Ti 3d states may be responsible for the visible absorption, but not the band gap narrowing.
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| Keywords:
71.15.Mb
71.20.Nr
78.20.Ek
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Received: 01 December 2009
Published: 23 April 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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78.20.Ek
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(Optical activity)
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