Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 13, Pages 7075-7080Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b12408
Keywords
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Funding
- National Natural Science Foundation of China [11374226, 11174220]
- Innovation Scientists and Technicians Troop Construction Projects of Henan Province [CXTD2017089]
- Key Scientific Research Project of the Henan Institutions of Higher Learning [16A140009, 18A140018]
- Natural Science Foundation of Henan Province of China [162300410116]
- Program for Innovative Research Team of Henan Polytechnic University [T2016-2]
- Doctoral Foundation of Henan Polytechnic University [B2015-46]
- Open Project of Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province [LRME201601]
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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 photo catalytic 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 (beta-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.
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