Structural stability and optical properties of RENiO3 (RE = Sm, Nd and Pr) surface upon oxygen vacancy and adsorption

Yuanyuan Cui,Yujie Ren,Zhaokai Luo,Jianbo Liu,Yanfeng Gao

Materials Science and Engineering: B（2023）

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摘要

•Surface stability is (001)pc>(111)pc>(110)pc for the SmNiO3, NdNiO3 and PrNiO3.•PrNiO3 on the (111)pc with oxygen defects has unique semiconducting properties.•Visible light transmittance of RENiO3 slabs is much higher than pristine bulks.•O vacancy increases visible light transmittance in SmNiO3 (001)pc and PrNiO3 (111)pc.•O adsorption decreases visible light transmittance in NdNiO3 (111)pc.

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关键词

Rare-earth nickelate,Oxygen defects,First-principles calculation,Optical properties,Electronic structure

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