Analysis of electronic structures of 3d transition metal-doped TiO based on band calculations

Umebayashi, Tsutomu; Yamaki, Tetsuya; Ito, Hisayoshi; Asai, Keisuke*

The electronic structures of titanium dioxide (TiO) doped with 3d transition metals (V, Cr, Mn, Fe, Co and Ni) have been analyzed by ab-initio band calculations based on the density functional theory with the full-potential linearized-augmented-plane-wave methods. When TiO is doped with V, Cr, Mn, Fe or Co, an occupied level occurs and the electrons localized around each dopant. As the atomic number of the dopant increases, the localized level shifts to lower energy. In contrast, the electrons from Ni dopant are somewhat delocalized, thus significantly contributing to the formation of the valence band with O p and Ti 3d electrons. Based on a comparison with the absorption and photoconductivity data previously reported, we show that the t state of the dopant plays a significant role in the photoresponse of TiO under visible light irradiation.