Journal
RSC ADVANCES
Volume 9, Issue 62, Pages 36234-36239Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ra06104e
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Funding
- National Natural Science Foundation of China [11847100]
- Natural Science Foundation of Chongqing [cstc2019jcyj-msxmX0376]
- Science and Technology Plan Project of Fuling District [2018BBA3056]
- China Scholarship Council [201909955001]
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Using hybrid density functionals, we study the interfacial interactions and electronic properties of ZnO/AlN composites with the consideration of rotation angles and biaxial strains in order to enhance the photocatalytic performance for water-splitting. The different rotated composites, and -2% strained, original, and 2% strained ZnO/AlN composites can be easily prepared owing to the negative interface formation energies. The bandgaps and band alignments of ZnO/AlN composites can be significantly tuned by biaxial strains. Particularly, the appropriate bandgap for visible light absorption, proper band alignment for spontaneous water-splitting, and the formed electric field promoting photoinduced carrier separation make the 2% strained ZnO/AlN composite a potential candidate for photocatalytic water-splitting. This work shines some light on designing two dimensional heterostructured photocatalysts.
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