Insight into the enhanced photocatalytic activity of Mo and P codoped SrTiO from first-principles prediction.

In this study, the synergistic effect of cation codoping (Mo and the cation P) on the band structure of SrTiO is demonstrated to enhance its photocatalytic activity. The electronic structure and optical properties of (Mo + P) codoped SrTiO are examined by performing GGA + calculations. The results show that the strong hybridization between the Mo 4d states and the O 2p states assisted by the non-metal P leads to the formation of fully occupied and delocalized intermediate states (IBs) near the valence band of SrTiO.