First-principles study on strontium titanate for visible light photocatalysis

Density functional calculations have been performed on the electronic structure of donor–acceptor (V–N, Nb–N, Cr–C and Mo–C) co-doped SrTiO3 to improve their photocatalytic activity in visible light region. By analyzing the electronic structure of pure and co-doped SrTiO3, we propose that the Mo–C co-doped system is promising materials for the visible light photocatalyst. It is found that the doping of Mo–C complex may shift the valence band edge up significantly, while keeping the conduction band edge almost unchanged. The calculated defect binding energies indicate that the co-doped systems are energetically favorable than their respective mono-doped systems.