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Received: 2005-08-10

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Journal of Zhejiang University SCIENCE B 2006 Vol.7 No.4 P.299~303


Band structures of TiO2 doped with N, C and B

Author(s):  Xu Tian-Hua, Song Chen-Lu, Liu Yong, Han Gao-Rong

Affiliation(s):  Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   Songcl@zju.edu.cn

Key Words:  CASTEP code, Titanium dioxide, Band structure, Charge density

Xu Tian-Hua, Song Chen-Lu, Liu Yong, Han Gao-Rong. Band structures of TiO2 doped with N, C and B[J]. Journal of Zhejiang University Science B, 2006, 7(4): 299~303.

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journal="Journal of Zhejiang University Science B",
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T1 - Band structures of TiO2 doped with N, C and B
A1 - Xu Tian-Hua
A1 - Song Chen-Lu
A1 - Liu Yong
A1 - Han Gao-Rong
J0 - Journal of Zhejiang University Science B
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PB - Zhejiang University Press & Springer
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DOI - 10.1631/jzus.2006.B0299

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.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


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