Wang Guangzhao, Li Dengfeng, Sun Qilong, Dang Suihu, Zhong Mingmin, Xiao Shuyuan, Liu Guoshuai
School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, China.
Department of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.
Nanomaterials (Basel). 2018 May 28;8(6):374. doi: 10.3390/nano8060374.
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.
在这项工作中，基于杂化密度泛函，将类石墨烯氧化锌（g-ZnO）基二维（2D）异质结构（ZnO/WS₂和ZnO/WSe₂）设计为光解水催化剂。研究了光催化性能对旋转角度和双轴应变的依赖性。ZnO/WS₂和ZnO/WSe₂的带隙不受旋转角度的明显影响，而是受应变的影响。具有适当旋转角度和应变的ZnO/WS₂异质结构因其具有适合可见光吸收的带隙、合适的带边排列以及有效的载流子分离，有望成为可见光解水光催化剂，而ZnO/WSe₂异质结构的析氧过程受其带边位置的限制。这些发现为高效的基于g-ZnO的二维可见光解水材料铺平了道路。
