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

	Text authorreprints.pdf - Published Version Restricted to registered users only Available under License Publisher holds Copyright. Download (5MB)
	Text revision1_STON_bulk_surface.pdf - Accepted Version Restricted to registered users only Available under License Publisher holds Copyright. Download (2MB)
	Text STON_bulk_surface_supplementary.pdf - Supplemental Material Restricted to registered users only Available under License Publisher holds Copyright. Download (677kB)

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.

Interest & Impact

Downloads

11 since deposited on 11 Apr 2018
0 in the past 12 months

Citations

5 Citations in Web of Science ®
6 Citations in Scopus

Search

in Google Scholar™

Services

Actions (login required)

Edit item

Actions (login required)

Edit item