Two-dimensional ZnO/BlueP van der Waals heterostructure used for visible-light driven water splitting: A first-principles study

Zecheng Zhao,Chuanlu Yang,Zanxia Cao,Yunqiang Bian,Bingwen Li,Yunwei Wei

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2022）

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摘要

•ZnO/BlueP vdW heterostructure exhibits obvious charge separation.•ZnO/BlueP vdW heterostructure shows an improved visible-light absorption compared with ZnO and BlueP monolayers.•The mechanism of solar-driven water splitting is proposed based on band alignments and charge transfer.•Hydrogen evolution reaction mainly occurs on the ZnO layer, and two neighboring H*s prefer to combine to form H2.

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关键词

ZnO/BlueP vdW heterostructure,Band and electronic structures,Charge separation and transfer,Visible-light absorption,Hydrogen evolution reaction

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