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Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr2TaO3N

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Abstract

Oxynitrides with the perovskite structure are promising candidates for photocatalysis under visible light due to their appropriate optical and electronic properties. Recently, layered perovskites have attracted attention for their improved performance with respect to bulk perovskites in photocatalytic water splitting. In this paper, we investigate the structural and electronic properties of the layered Ruddlesden–Popper oxynitride Sr2TaO3N and its (001) and (100) surfaces using density functional theory (DFT) calculations. We find that the energetically favoured configuration of the bulk has an in-plane cis anion order and exhibits rotations of the TaON octahedra. Furthermore, we show that the TaON-terminated (001) surface suppresses exciton recombination due to higher-energy surface states, giving a potential explanation for the good photocatalytic performance.

Graphical abstract: Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr2TaO3N

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Publication details

The article was received on 04 Oct 2017, accepted on 05 Jan 2018 and first published on 11 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP06791G
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr2TaO3N

    M. Bouri and U. Aschauer, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP06791G

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