Band structures of TiO2 doped with N, C and B |
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Authors: | Tian-hua Xu Chen-lu Song Yong Liu Gao-rong Han |
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Institution: | (1) 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 im-purity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of im-purity 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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Keywords: | CASTEP code Titanium dioxide Band structure Charge density |
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