First-principles calculations on implanted TiO2 by 3d transition metal ions

3d transition metal (V, Cr and Fe) ions are implanted into TiO2 by the method of metal ion implantation. The electronic band structures of TiO2 films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO2 films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.