Abstract
The quest for efficient utilization of solar light for the generation of hydrogen through water splitting has provided motivation to find new dopant elements for the wide band gap photocatalyst. In the present study, we have considered doping with pentavalent transition-metal elements, like V, Nb, and Ta, in combination with one more anionic dopant (N) or cationic dopant (Na/K/Rh) into the crystal structure of SrTiO3. Here, we present a systematic investigation of the effect of dopant element individually as well as in combination on the electronic structure of SrTiO3, using the more reliable hybrid density functional theory. Although monodoping with V, N, or Rh reduces the band gap, it may accelerate the electron–hole recombination rate due to introduction of strongly localized midgap states. However, these defect states have been found to be completely passivated in the codoped systems. Moreover, being a charge-compensated system the vacancy-related charge carrier loss is expected to be minimal in these...
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