NaNbO/NaTaO Superlattices: Cation-Ordering Improved Band-Edge Alignment for Water Splitting and CO Photocatalysis.

Perovskite oxide heterostructures have been extensively investigated for their excellent photocatalytic properties. Here, through hybrid density functional theory calculations, we systematically investigate the formation of NaNbO-NaTaO (NBO-NTO) heterostructures. The sequential cations replacement in the superlattices reveals the Nb-Ta ratio range that allows the effective formation of heterostructures, which occurs through a spontaneous polarization mechanism induced by the electrostatic potential discontinuity in the interface.