Anatase TiO2 nanocrystallites were prepared from TiCl4 with addition of aqueous ammonia by changing Ti(OH)4 precipitate into its corresponding ethanol-gels(by extensive washing with absolute ethanol) followed by supercritical drying in ethanol medium.

By using the tetrabutyl titanate solution,the anatase TiO2 nanoparticle was synthesized and was characterized by TGA,TEM,BET,and CRD.

The results show that C,P,N,S doped anatase TiO2 all can cause the absorption band of optical catalysis to red-shift, the absorpotion coefficient in the visible light r.

We have calculated the optical properties of anatase TiO_2 and anatase TiO_2 by N-doping by plane-wave pseudo-potential method(PWP),namely the imaginary part of dielectric function ε_2(ω),the optical absorption coefficient I(ω)and the reflectivity R(ω).

First-principles study of the electronic structure of N-doping anatase TiO_2;

A first-principle calculation using the plane-wave ultrasoft pseudopotential method is performed to investigate the electronic structure and optical properties of anatase TiO2 in detail,and their relationship is theoretically analyzed.

The crystal structure, impurity formation energy, electronic structure and optical properties of anatase TiO2 doped with sulfur in different valence states were studied by using the plane-wave ultrasoft pseudopotential method based on first-principles.

The crystal structure,impurity formation energy,electronic structure and optical properties of anatase TiO2 doping with nonmetallic cation were studied by the plane-wave ultrasoft pseudopotential method based on the first-principles in this paper.