Effect of metal and non metal doping of TiO2 on photocatalytic activities: ab initio calculations

TiO2 is extensively used in a variety of applications for photocatalysis and hydrogen evolution, it is almost the only material suitable for industrial use at present. This is because TiO2 has the most efficient photoactivity, the highest stability and the lowest cost. The development of new materials is strongly required to provide enhanced performances with respect to the photocatalytic properties and to find new uses for TiO2 photocatalysis. For this purpose, the electronic structures of titanium dioxide (TiO2) doped and co-doped with (Se, Zr) have been analyzed by ab initio calculations based on the density functional theory with the full-potential linearized-augmented-plane-wave method using GGA and Tb-mBJ potential.Doped or co-doped TiO2 reduces the band gap of TiO2; the stability of these systems is also checked, The introduced elements are localized in valence band which allow to have new energetic level and optical transition allowed from valence band to conduction band. Based on a comparison with the absorption and electronic properties, we show that the dopant plays a significant role in the photo-response of TiO2 under visible light irradiation.