Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study. Issue 62 (7th November 2019)

• Record Type: Journal Article
• Authors: Wang, Guangzhao; Li, Yumo; Zhang, Ling; Chang, Junli; Li, Yadong; Xia, Liangping; Xiao, Shuyuan; Dang, Suihu; Li, Chunxia
• Is Part Of: RSC advances. Volume 9:Issue 62(2019)
• Page Start: 36234
• Page End: 36239
• Publication Date: 2019-11-07
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra06104e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : With adapted bandgap for absorbing visible light, suitable band edge positions, and induced electric field inhibiting photoexcited carrier recombination, 2% strained ZnO/AlN composite is a promising water-splitting photocatalyst. Abstract : 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.