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Perovskite SrTiO3 (STO) is an attractive photocatalyst for solar watersplitting, but suffers from a limited photoresponse in the ultraviolet spectralrange due to its wide band gap. By means of hybrid density functional theorycalculations, we systematically study engineering its band gap via doping 4dand 5d transition metals M (M=Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Irand Pt) and chalcogen elements Y (Y=S and Se). We find that transition metaldopant M either has no effect on STO band gap or introduces detrimental mid-gapstates, except for Pd and Pt that are able to reduce the STO band gap. Incontrast, doping S and Se significantly reduces STO's direct band gap, thusleading to appreciable optical absorption transitions in the visible spectralrange. Our findings provide that Pd, S and Se doped STO are potential promisingphotocatalysts for water splitting under visible light irradiation, therebyproviding insightful theoretical guides for experiments to improve thephotocatalytic activity of STO.

Hybrid density functional study of band gap engineering of SrTiO3 photocatalyst via doping for water splitting