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Nanomaterials 2018, 8(6), 374;

Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures

School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, China
Department of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China
School of Physical Science and Technology, Southwest University, Chongqing 400715, China
Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, China
State Key Laboratory of Urban Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin 150090, China
Authors to whom correspondence should be addressed.
Received: 11 May 2018 / Revised: 22 May 2018 / Accepted: 25 May 2018 / Published: 28 May 2018
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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. View Full-Text
Keywords: ZnO/WS2; ZnO/WSe2; photocatalysis; hybrid density functional ZnO/WS2; ZnO/WSe2; photocatalysis; hybrid density functional

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Wang, G.; Li, D.; Sun, Q.; Dang, S.; Zhong, M.; Xiao, S.; Liu, G. Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures. Nanomaterials 2018, 8, 374.

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