Photocatalytic water splitting is a promising technology to solve serious energy and environmental problems. The PtS monolayer has been previously predicted to be a water splitting photocatalyst. But the high efficiency of carrier recombination in the monolayer results in poor photocatalytic performance. It is well known that the construction of van der Waals (vdW) heterojunctions can improve the photocatalytic performance of a monolayer. In this investigation, we constructed a PtS/SnS vdW heterojunction and systematically investigated the influence of the doping position and doping ratio on its performance using density functional theory calculations. Interestingly, the band alignment transforms from Type-II to Type-I and from Type-I to Type-II when the S in SnS is replaced with Se in the PtS/SnS vdW heterojunction and the S in PtS is replaced with Se in the PtS/SnSe vdW heterojunction, respectively. More importantly, from the PtS/SnS to PtSe/SnSe vdW heterojunction, the decomposition of water also changes from semi-decomposed water to fully decomposed water. Furthermore, the results show that the direct Z-scheme photocatalytic mechanism exists in the PtSSe/SnSe vdW heterojunction by analysis of the migration paths of photoinduced electrons and holes. And compared with the PtS/SnS, the PtSSe/SnSe heterostructure exhibits better photocatalytic water splitting activities. These results can provide a direction that doping can improve the photocatalytic water splitting performance of heterojunction photocatalysts.
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