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

被引：18

作者：

Wang, Guangzhao ^{[1
]}

Li, Dengfeng ^{[2
]}

Sun, Qilong ^{[3
]}

Dang, Suihu ^{[1
]}

Zhong, Mingmin ^{[4
]}

Xiao, Shuyuan ^{[5
]}

Liu, Guoshuai ^{[6
]}

机构：

[1] Yangtze Normal Univ, Sch Elect Informat Engn, Chongqing 408100, Peoples R China

[2] Chongqing Univ Posts & Telecommun, Dept Sci, Chongqing 400065, Peoples R China

[3] Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China

[4] Southwest Univ, Sch Phys Sci & Technol, Chongqing 400715, Peoples R China

[5] Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430074, Hubei, Peoples R China

[6] Harbin Inst Technol, Sch Environm, State Key Lab Urban Water Resource & Environm, Harbin 150090, Heilongjiang, Peoples R China

来源：

NANOMATERIALS | 2018年 / 8卷 / 06期

基金：

中国国家自然科学基金;

关键词：

ZnO/WS2; ZnO/WSe2; photocatalysis; hybrid density functional; WATER-SPLITTING PHOTOCATALYST; ELECTRONIC-PROPERTIES; COMPOSITES; MONOLAYER; NANOSHEET; GRAPHENE;

D O I：

10.3390/nano8060374

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：9

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