The density of states and optical properties of N, S, and (N, S)-doped anatase TiO2 are calculated based on the density functional theory. The results indicate that the doping S atoms occupy the Ti-atom sites in anatase TiO2 lattice. The mixing of O 2p, N 2p, S 3p, and Ti 3d states in the forbidden gap of (N, S)-codoped TiO2 can result in the higher visible-light photocatalytic activities than those monodoped TiO2. For comparison, (N, S)-codoped TiO2 was also synthesized by one-step hydrothermal method, and the optical absorption spectra obtained by experiments verified the reliability of our calculation.
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Jia et al. (2011) studied this question.
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