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Using two-dimensional (2D) heterostructure as photocatalyst for water splitting is a popular strategy for the generation of hydrogen. In this investigation, the first-principles calculations are explored to address the electronic performances of the 2D CdO/HfS 2  heterostructure formed by van der Waals (vdW) forces. The CdO/HfS 2  vdW heterostructure has a 1.19 eV indirect bandgap with type-II band alignment. Importantly, the CdO/HfS 2  vdW heterostructure possesses an intrinsic Z-scheme photocatalytic characteristic for water splitting by obtaining decent band edge positions. CdO donates 0.017 electrons to the HfS 2  layer in the heterostructure, inducing a potential drop to further separate the photogenerated electrons and holes across the interface. The CdO/HfS 2  vdW heterostructure also has excellent optical absorption capacity, showing a promising role as a photocatalyst to decompose the water.

First-Principles Calculations of Two-Dimensional CdO/HfS2 Van der Waals Heterostructure: Direct Z-Scheme Photocatalytic Water Splitting