2019/02/26 by Nathalie Vonrüti, Vonrüti, Nathalie, Ulrich Aschauer +1
Chemistry · Energy · Engineering · #Advanced Photocatalysis Techniques #FOS: Physical sciences #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications
paper · pdf · doi:10.48550/arxiv.1902.10211
openalex publication_date 2019/02/26 · openalex created_date 2025/10/24 · openalex updated_date 2026/07/28
Polar heterogeneous photocatalysts were shown to lead to enhanced\ncharge-carrier separation that results in superior activity for example for\nphotocatalytic water splitting. Promising photocatalyst materials such as\noxynitrides can be rendered polar by epitaxial strain, which however also\nincreases their band gap, making them unsuitable for visible light absorption.\nThis suggests a trade-off between small band gaps and polar distortions - both\nbeing crucial for the catalyst's efficiency. In this paper we investigate,\nusing density functional theory calculations, the suitability of strained\nAB(OxS1-x)3 perovskites for photocatalytic water splitting. These\nmaterials normally have band gaps too small for water splitting but inducing\npolar distortions via epitaxial strain can increase the band gap to the\nsuitable range. We find perovskite BaZryTi1-yO2S compounds to be\nhighly promising for photocatalytic water splitting due to large polar\ndistortions and suitable band gaps.\n