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| Band structures of TiO2 doped with N, C and B |
| Xu Tian-Hua, Song Chen-Lu, Liu Yong, Han Gao-Rong |
| Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China |
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Abstract This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.
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Received: 10 August 2005
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