Electronic and optical properties of the doped TiO2 system

By the total energy pseudo-potential approach of plane wave, we study the electronic and optical properties of the anatase TiO2 systems with Sc-doped, oxygen vacancies included, and Sc and oxygen vacancies co-existing, respectively. The obtained results show that the contribution by the doped Sc lies mainly in the valence band, and the light absorption in the visible region is obvious. A Mott phase transformation takes place in the presence of oxygen vacancies, and the light absorption in the visible region is also obvious. In particular, the absorption in the visible region of the co-doped system is enhanced coherently due to the influences both from doped Sc and oxygen vacancies.