Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr₂TaO₃N

Bouri, Maria; Aschauer, Ulrich Johannes (2018). Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr₂TaO₃N. Physical Chemistry Chemical Physics, 20(4), pp. 2771-2776. Royal Society of Chemistry 10.1039/c7cp06791g

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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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Bouri, Maria and Aschauer, Ulrich Johannes

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

1463-9076

Publisher:

Royal Society of Chemistry

Language:

English

Submitter:

Ulrich Johannes Aschauer

Date Deposited:

11 Apr 2018 12:15

Last Modified:

18 Apr 2018 10:16

Publisher DOI:

10.1039/c7cp06791g

BORIS DOI:

10.7892/boris.110062

URI:

https://boris.unibe.ch/id/eprint/110062

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