Blue Phosphorus/Mg(OH)2 van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

• Published in: Journal of physical chemistry. C Vol. 122; no. 13; pp. 7075 - 7080
• Main Authors: Wang, Bao-Ji, Li, Xiao-Hua, Cai, Xiao-Lin, Yu, Wei-Yang, Zhang, Li-Wei, Zhao, Rui-Qi, Ke, San-Huang
• Format: Journal Article
• Language: English
• Published: American Chemical Society 05.04.2018
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.7b12408

To construct efficient solar-driven devices, considerable efforts have been made to search for desirable photocatalysts for water splitting. Motivated by recent successful syntheses of single-layer blue phosphorus (BlueP) and Mg­(OH)2, we systematically investigate the stability, energy band structure, charge transfer, and potential photocatalytic properties of the BlueP/Mg­(OH)2 van der Waals heterostructure using the first-principles method. It is found that all the heterostructures considered possess similar electronic and optical properties and exhibit type-II band alignment and indirect band gap characteristics. In addition, the ground-state configuration (β-stacking) of the heterostructure is found to be a potential photocatalyst for water splitting. In particular, its band gap, band-edge positions, and optical absorption can be tuned by in-layer biaxial strain to improve the efficiency of the photocatalytic water splitting. Our findings provide a new possibility of designing efficient photocatalysts for water splitting.