English

Anion-order driven polar interfaces at LaTiO$_2$N surfaces

Materials Science 2018-10-31 v1

Abstract

Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk oxynitride LaTiO2_2N prefers a bonding-dominated \textit{cis} nitrogen arrangement, while we have previously shown that the (001) surface prefers a non-polar \textit{trans} order to compensate polarity. Here we consider, using density functional theory calculations, the polar/non-polar interface that would necessarily be present between the two anion orders. We show that the Ti-terminated surface will adopt up to two \textit{trans} ordered surface layers, which has a beneficial effect on the oxygen evolution efficiency. We then consider the hypothetical case of a polar \textit{cis} ordered surface layer atop a non-polar \textit{trans} bulk and show that similar electronic reconstructions as in the LaAlO3_3/SrTiO3_3 interface can be expected when interfaces between different anion orders are engineered in one and the same oxynitride material.

Keywords

Cite

@article{arxiv.1810.12549,
  title  = {Anion-order driven polar interfaces at LaTiO$_2$N surfaces},
  author = {Silviya Ninova and Ulrich Aschauer},
  journal= {arXiv preprint arXiv:1810.12549},
  year   = {2018}
}

Comments

6 Pages (+7 Pages SI), 6 Figures (+6 Figures SI)

R2 v1 2026-06-23T04:57:10.648Z