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The layered perovskite Sr₂Ta₂O₇ has been investigated for efficient visible light photocatalysis using the first principles study. The electronic structure of Sr₂Ta₂O₇ is tuned by the anionic (N)/cationic (Mo, W) mono- and co-doping. Such doping creates impurity states in the band gap and therefore reduces the band gap significantly. The absolute band edge position of the doped Sr₂Ta₂O₇ with respect to the water oxidation/reduction potential depends a lot on the p/d-orbital’s energies of anionic/cationic dopants, respectively. The stability of the co-doped system is governed by the Coulomb interactions and charge compensation effects.