期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 55, 期 21, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6463/ac5662
关键词
heterostructure; Z-scheme; monolayers; water splitting; photocatalyst
资金
- Foundation of Henan Educational Committee [22A140015]
Through first-principle calculations, a MoSi2N4/BlueP heterostructure is designed and investigated, which exhibits the characteristics of direct Z-scheme vdW heterostructure, favorable for the spatial separation of photogenerated carriers and retains a strong redox capacity. The heterostructure has a stronger light absorption from the visible to ultraviolet region compared to two monolayer materials. The solar to hydrogen conversion efficiency is over three-fold and four-fold as great as that of pristine MoSi2N4 and BlueP monolayers, respectively.
Building novel van der Waals (vdW) heterostructures is a feasible method to expand material properties and applications. A MoSi2N4/blue phosphorus (BlueP) heterostructure is designed and investigated as a potential photocatalytic candidate by first-principle calculations. Based on the band alignment and electron transfer, MoSi2N4/BlueP exhibits the characteristics of direct Z-scheme vdW heterostructure, which is favorable for the spatial separation of photogenerated carriers and retains a strong redox capacity. Moreover, the MoSi2N4/BlueP possesses suitable band-edge positions for overall water splitting. Compared with the light absorption of two monolayer materials, the heterostructure has a stronger light absorption from the visible to ultraviolet region. The solar to hydrogen conversion efficiency can reach 21.1% for the heterostructure, which is over three-fold and four-fold as great as that of pristine MoSi2N4 and BlueP monolayers, respectively. All the results show that the MoSi2N4/BlueP heterostructure is a promising photocatalyst for overall water splitting, and it provides new possibilities for designing high-efficiency photocatalysts.
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