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Z-scheme heterostructures are efficient photocatalysts due to their small forbidden bandgap and high redox reaction ability. This paper designed the SnC/HfS2 heterojunction and explored its band structure and photocatalytic properties for water decomposition based on density functional theory. Our results suggest that SnC/HfS2 heterostructure is a typical direct Z-scheme heterojunction, which can effectively separate carriers and possesses strong oxidation and reduction capabilities. The VBM of SnC approach to the CBM of HfS2, in favor of the recombination of carriers between layers. The very small interlayer bandgap and appropriate built-in electric field direction make the migration of electrons and holes along the Z-scheme path. The photo-generated electrons on SnC make the hydrogen evolution reaction happen continuously, while the photo-generated holes on HfS2 make the oxygen evolution reaction happen continuously. The calculation of the reaction energy barrier suggests that the procedure of photocatalytic water splitting on the SnC/HfS2 heterostructure can be spontaneous. All the results reveal that SnC/HfS2 heterostructure is a potential direct Z-scheme photocatalyst for the overall water decomposition.

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