DFT study of Se and Te doped SrTiO3 for enhanced visible-light driven phtocatalytic hydrogen production

The pure STiO 3 has been experimentally demonstrated to catalyze H 2 production using water splitting, but the reaction can only be driven by Ultraviolet (UV) radiation due to the large band gap of SrTiO 3 . This motivated us to search efficient strategy to tune its band gap, so that it can function in the visible region of the solar spectrum. In this study, the electronic, optical and photocatalytic properties of Se-doped, and Te-doped SrTiO 3 has been investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). Our results reveal that the effect of doping can lead to band gap narrowing without introducing any isolated mid-gap states. This improves greatly the visible light activity of SrTiO 3 and depresses the recombination of photogenerated electron–hole pairs. Furthermore, the locations of calculated band edges relative to the water reduction and oxidation levels for doped systems meet the water-splitting requirements. Consequently, our results show that the performance of SrTiO 3 for hydrogen generation by photocatalytic water splitting is significantly enhanced with Se and Te doping. In particular, Te doping can enhance greatly the visible light photocatalytic activity of SrTiO 3 . We expect this study can provide a theoretical basis for a prospective experimental works.