研究目的
To examine the potential applications of 2D van der Waals heterojunctions as direct Z-scheme photocatalysts for overall water splitting using first principles calculations.
研究成果
The study demonstrates that the 2D van der Waals heterojunctions of MoSe2/SnS2, MoSe2/SnSe2, MoSe2/CrS2, MoTe2/SnS2, MoTe2/SnSe2, and MoTe2/CrS2 are promising candidates for direct Z-scheme photocatalysts for overall water splitting. The presence of charge redistribution at the interface induces the generation of an extra electric field in the vertical direction, enhancing the efficiency of solar energy utilization. The 2D vdW MoTe2/CrS2 heterojunction is identified as a near-infrared-light driven photocatalyst for direct Z-scheme water splitting.
研究不足
The study is based on theoretical calculations and predictions. Experimental validation is needed to confirm the practical applicability of the proposed 2D van der Waals heterojunctions as direct Z-scheme photocatalysts for water splitting.
1：Experimental Design and Method Selection:
First principles calculations were performed to predict the possibility of constitution of direct Z-scheme photocatalysts using two-dimensional van der Waals heterojunctions. The Vienna ab initio simulation package (VASP) was used for DFT calculations.
2：Sample Selection and Data Sources:
The study focused on the 2D van der Waals heterojunctions of MoSe2/SnS2, MoSe2/SnSe2, MoSe2/CrS2, MoTe2/SnS2, MoTe2/SnSe2, and MoTe2/CrS
3：List of Experimental Equipment and Materials:
The computational study utilized the Vienna ab initio simulation package (VASP) with the generalized gradient approximation of Perdew–Burke–Ernzerhof (PBE) functional and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional for electronic structures.
4：Experimental Procedures and Operational Workflow:
Geometry structures were fully relaxed until the convergence criteria of energy and force were met. The electronic structures were calculated using the HSE06 hybrid functional.
5：Data Analysis Methods:
The band structures and partitioned edge positions were analyzed to confirm the photocatalytic water splitting activity of the heterojunctions.
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