First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

被引：23
|
作者：
Zhu, Zhengyang [1 ]
Ren, Kai [2 ]
Shu, Huabing [3 ]
Cui, Zhen [4 ]
Huang, Zhaoming [1 ]
Yu, Jin [5 ]
Xu, Yujing [2 ]
机构：
[1] Wanjiang Univ Technol, Sch Mech Engn, Maanshan 243031, Peoples R China
[2] Nanjing Forestry Univ, Sch Mech & Elect Engn, Nanjing 211189, Peoples R China
[3] Jiangsu Univ Sci & Technol, Sch Sci, Zhenjiang 212001, Jiangsu, Peoples R China
[4] Xian Univ Technol, Sch Automat & Informat Engn, Xian 710048, Peoples R China
[5] Southeast Univ, Sch Mat Sci & Engn, Nanjing 211189, Peoples R China
来源：
CATALYSTS | 2021年 / 11卷 / 08期
基金：
中国博士后科学基金;
关键词：
two-dimensional materials; WSSe; BSe heterostructure; band alignment; optical property; first-principles calculations; TOTAL-ENERGY CALCULATIONS; GALLIUM NITRIDE; PHOTOCATALYST; OPPORTUNITIES;
D O I：
10.3390/catal11080991
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper, the optical and electronic properties of WSSe/BSe heterostructure are investigated by first-principles calculations. The most stable stacking pattern of the WSSe/BSe compounds is formed by van der Waals interaction with a thermal stability proved by ab initio molecular dynamics simulation. The WSSe/BSe heterostructure exhibits a type-I band alignment with direct bandgap of 2.151 eV, which can improve the effective recombination of photoexcited holes and electrons. Furthermore, the band alignment of the WSSe/BSe heterostructure can straddle the water redox potential at pH 0-8, and it has a wide absorption range for visible light. In particular, the solar-to-hydrogen efficiency of the WSSe/BSe heterostructure is obtained at as high as 44.9% at pH 4 and 5. All these investigations show that the WSSe/BSe heterostructure has potential application in photocatalysts to decompose water.
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页数：11
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