In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS₂ and ZnO/WSe₂) were designed as water-splitting photocatalysts based on the hybrid density functional. The dependence of photocatalytic properties on the rotation angles and biaxial strains were investigated. The bandgaps of ZnO/WS₂ and ZnO/WSe₂ are not obviously affected by rotation angles but by strains. The ZnO/WS₂ heterostructures with appropriate rotation angles and strains are promising visible water-splitting photocatalysts due to their appropriate bandgap for visible absorption, proper band edge alignment, and effective separation of carriers, while the water oxygen process of the ZnO/WSe₂ heterostructures is limited by their band edge positions. The findings pave the way to efficient g-ZnO-based 2D visible water-splitting materials.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6027503 | PMC |
| http://dx.doi.org/10.3390/nano8060374 | DOI Listing |
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