Band structures of TiO2 doped with N, C and B.
- Author:
Tian-Hua XU
1
;
Chen-Lu SONG
;
Yong LIU
;
Gao-Rong HAN
Author Information
1. Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
- Publication Type:Journal Article
- From:
Journal of Zhejiang University. Science. B
2006;7(4):299-303
- CountryChina
- Language:English
-
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.
