First-principles Study of Nonmetal-doped Titanium Oxides

摘要

The electronic structures of anatase titanium oxides (TiO_2) 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 TiO_2 as well as photocatalytic activity were discussed. Comparing the effects of these five nonmetal ions (N, F, C, P and S) in the anatase TiO_2, 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.