期刊
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
卷 35, 期 12, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6641/abba40
关键词
MoSSe; blue phosphorene; van der Waals heterostructure; photocatalyst; power conversion efficiency
类别
资金
- National Science Foundation for Young Scientists of China [11704165]
- China Scholarship Council [201908320001]
- Jinling Institute of Technology
- Scientific Research Foundation of the Graduate School of Southerest University
We propose a novel van der Waals (vdW) heterostructure composed of MoSSe and blue phosphorene (BlueP) and investigate its structural, electronic, and optical properties by using first-principles calculations. We found that the MoSSe/BlueP vdW heterostructure exhibits robust stabilities, type-II band alignment, suitable band edge positions for water splitting, a large build-in electric field, and strong optical absorption for solar radiation, suggesing the potential of being an ideal photocatalyst for water splitting. Remarkably, it also possesses an excellent power conversion efficiency (PCE) of 12.9%. By applying biaxial tensile strains, this value can be further enhanced: the maximum PCE of 19.9% can be obtained under a 2% tensile strain. Our results are useful for designing high-efficiency photocatalysts for water splitting.
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