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J Zhejiang Univ Sci B. 2006 Apr;7(4):299-303.

Band structures of TiO2 doped with N, C and B.

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Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.

Abstract

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO(2)) 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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