Density-functional theory (DFT) calculation reveals that the bandgap of barium bismuth niobate (Ba2BiNbO6) double-perovskite oxide can be effectively narrowed if the oxide is made Bi-rich and Nb-poor. Material synthesis and characterization confirm the predictions from DFT calculation. The results of this study suggest a new strategy for bandgap engineering of metal oxides toward active photoanodes for efficient water-splitting applications.
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Weng et al. (2016) studied this question.
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