Direct Z-scheme heterojunction is a promising candidate for photocatalysts because it effectively separates the photogenerated electrons-hole pairs with strong redox capacity. In this paper, the MoSTe-MSi2N4 (M = Mo, W) heterostructures are constructed, and their stability, electronic structures and photocatalytic performance are investigated. The results demonstrate that the absorption properties of heterojunctions are significantly better than that of monolayers in both visible and ultraviolet light regions. Expressly, heterojunctions have the direct Z-scheme charge transfer mechanism when S surface of MoSTe contacted with MSi2N4 (namely S-M). Further calculation find that the S-M heterojunctions can perform stable photocatalytic water splitting in both acidic and neutral environments, and have better hydrogen evolution reaction. These theoretical predictions suggest that the MoSTe-MSi2N4 heterostructures are high-performance photocatalysts for the preparation of hydrogen gas.
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