Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures
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....
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| Format: | Article |
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MDPI AG
2018-05-01
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| Series: | Nanomaterials |
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| Online Access: | http://www.mdpi.com/2079-4991/8/6/374 |
| _version_ | 1819133590864134144 |
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| author | Guangzhao Wang Dengfeng Li Qilong Sun Suihu Dang Mingmin Zhong Shuyuan Xiao Guoshuai Liu |
| author_facet | Guangzhao Wang Dengfeng Li Qilong Sun Suihu Dang Mingmin Zhong Shuyuan Xiao Guoshuai Liu |
| author_sort | Guangzhao Wang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T09:49:43Z |
| format | Article |
| id | doaj.art-677adb3338c54f1ea182175d7a69c55e |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-22T09:49:43Z |
| publishDate | 2018-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-677adb3338c54f1ea182175d7a69c55e2022-12-21T18:30:26ZengMDPI AGNanomaterials2079-49912018-05-018637410.3390/nano8060374nano8060374Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based HeterostructuresGuangzhao Wang0Dengfeng Li1Qilong Sun2Suihu Dang3Mingmin Zhong4Shuyuan Xiao5Guoshuai Liu6School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, ChinaDepartment of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaChongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, ChinaSchool of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, ChinaSchool of Physical Science and Technology, Southwest University, Chongqing 400715, ChinaWuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Laboratory of Urban Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin 150090, ChinaIn 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.http://www.mdpi.com/2079-4991/8/6/374ZnO/WS2ZnO/WSe2photocatalysishybrid density functional |
| spellingShingle | Guangzhao Wang Dengfeng Li Qilong Sun Suihu Dang Mingmin Zhong Shuyuan Xiao Guoshuai Liu Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures Nanomaterials ZnO/WS2 ZnO/WSe2 photocatalysis hybrid density functional |
| title | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
| title_full | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
| title_fullStr | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
| title_full_unstemmed | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
| title_short | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
| title_sort | hybrid density functional study on the photocatalytic properties of two dimensional g zno based heterostructures |
| topic | ZnO/WS2 ZnO/WSe2 photocatalysis hybrid density functional |
| url | http://www.mdpi.com/2079-4991/8/6/374 |
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