摘要
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.
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.
基金
Project (No. 2004AA32G040) supported by the Hi-Tech Researchand Development Program (863) of China
