Wang Guangzhao, Li Yumo, Zhang Ling, Chang Junli, Li Yadong, Xia Liangping, Xiao Shuyuan, Dang Suihu, Li Chunxia
School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University Chongqing 408100 China
School of Physical Science and Technology, Southwest University Chongqing 400715 China.
RSC Adv. 2019 Nov 7;9(62):36234-36239. doi: 10.1039/c9ra06104e. eCollection 2019 Nov 4.
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.
我们使用混合密度泛函，考虑旋转角度和双轴应变来研究ZnO/AlN复合材料的界面相互作用和电子性质，以提高光催化水分解性能。由于负的界面形成能，可以轻松制备不同旋转角度的复合材料以及-2%应变、原始和2%应变的ZnO/AlN复合材料。双轴应变可显著调节ZnO/AlN复合材料的带隙和能带排列。特别是，适合可见光吸收的带隙、适合自发水分解的能带排列以及形成的促进光生载流子分离的电场，使得2%应变的ZnO/AlN复合材料成为光催化水分解的潜在候选材料。这项工作为设计二维异质结构光催化剂提供了一些启示。
