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Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures
In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text]) were designed as water-splitting photocatalysts based on the hybrid density functional. The dependence of photocatalytic properties on the rotation angles...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6027503/ https://www.ncbi.nlm.nih.gov/pubmed/29843397 http://dx.doi.org/10.3390/nano8060374 |
Sumario: | In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text]) 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/WS [Formula: see text] and ZnO/WSe [Formula: see text] are not obviously affected by rotation angles but by strains. The ZnO/WS [Formula: see text] 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/WSe [Formula: see text] 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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