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Oxynitrides with the perovskite structure are promising candidates forphotocatalysis under visible light due to their appropriate optical andelectronic properties. Recently, layered perovskites have attracted attentionfor their improved performance with respect to the bulk perovskites inphotocatalytic water splitting. In this paper, we investigate the structuraland electronic properties of the layered Ruddlesden-Popper oxynitrideSr$_2$TaO$_3$N and its (001) surfaces using density functional theory (DFT)calculations. We find that the energetically favoured configuration of the bulkhas an in-plane \textit{cis} anion order and exhibits rotations of the TaO$_6$octahedra. Furthermore, we show that the TaON-terminated (001) surfacesuppresses exciton recombination due to higher-energy surface states, giving apotential explanation for the good photocatalytic performance.

Bulk and surface properties of the Ruddlesden-Popper oxynitride Sr$_2$TaO$_3$N