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

doi:10.1016/j.saa.2022.121359

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

Spectrochim Acta A Mol Biomol Spectrosc. 2022 Oct 5:278:121359. doi: 10.1016/j.saa.2022.121359. Epub 2022 May 10.

Authors

Zecheng Zhao¹, Chuanlu Yang², Zanxia Cao³, Yunqiang Bian³, Bingwen Li³, Yunwei Wei³

Affiliations

¹ Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou 253023, People's Republic of China. Electronic address: zhzc@dzu.edu.cn.
² School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, People's Republic of China. Electronic address: ycl@ldu.edu.cn.
³ Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou 253023, People's Republic of China.

PMID: 35569199
DOI: 10.1016/j.saa.2022.121359

Abstract

Solar driven water splitting for hydrogen generation has been considered as an important method for collecting clean energy. Herein, based on first-principles calculations, we propose that ZnO/BlueP van der Waals heterostructure can realize overall water splitting reaction for hydrogen generation. Strikingly, the band-gap of 1.83 eV is appropriate, and band alignments straddle the water redox potentials, ensuring the occurrence of hydrogenevolutionreaction and oxygen evolution reaction. Charge density distribution and carrier mobility exhibit significant charge separation and transfer. Visible-light response is improved compared with those of the isolated monolayers. Moreover, hydrogenevolutionreaction is actually realized on the ZnO layer, while oxygen evolution reaction is implemented on the BlueP layer. Through the investigation of the adsorption and dissociation reactions of H₂O, we observe that two neighboring H*s prefer to combine to form H₂ by overcoming a lowered energy barrier of 0.75 eV. Strain effect indicates that the lateral compressive strain of -4% to 0% and the vertical tensile strain of 0% to +6% can effectively tune band-gap and band alignments. The results indicate that ZnO/BlueP vdW heterostructure is probable highly efficient photoelectric material used for visible-light driven water splitting for hydrogen generation.

Keywords: Band and electronic structures; Charge separation and transfer; Hydrogen evolution reaction; Visible-light absorption; ZnO/BlueP vdW heterostructure.