First-Principles Study of Nonmetal-Doped Titanium Oxides
The electronic structures of anatase titanium oxides (TiO2) substitutional doping with N, F, C, P and S for O have been studied by first-principles method based on the density functional theory. The lattice distortion and densities of states of nonmetal-doped anatase TiO2 as well as photocatalytic activity were discussed. Comparing the effects of these five nonmetal ions (N, F, C, P and S) in the anatase TiO2, the substitutional doping of N is the most effective to get better visible-light activity because of its least lattice distortion and a large band-gap narrowing effect and the suitable relative position of the impurity states in band gap.
Wei Pan and Jianghong Gong
X. Gao et al., "First-Principles Study of Nonmetal-Doped Titanium Oxides", Key Engineering Materials, Vols. 336-338, pp. 2507-2509, 2007