Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers

Neha Katoch,Jagdish Kumar,Ashok Kumar,P.K. Ahluwalia,Ravindra Pandey

Computational Materials Science（2022）

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摘要

•Pentagonal B2S and B2Se monolayers exhibit a moderate bandgap, high holes’ mobility and optical response in the visible region.•Application of strains results in indirect-to-direct bandgap transitions.•These monolayers can be useful for photocatalytic water splitting under suitable solution conditions and strain.

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关键词

DFT,2D materials,Optoelectronics,Photocatalyst,Pentagonal structures

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