First-principles study on strontium titanate for visible light photocatalysis

► We investigate the electronic structure of SrTiO3 doped with donor-acceptor pairs. ► Mo-C co-doping may shift the VBM up significantly, while keeping the CBM unchanged. ► The band edge of Mo-C co-doped SrTiO3 still straddle the redox potential of water. ► The co-doped systems are energetically favorable than mono-doped systems.