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

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

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 simula...

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Main Authors: Zhengyang Zhu, Kai Ren, Huabing Shu, Zhen Cui, Zhaoming Huang, Jin Yu, Yujing Xu
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Catalysts
Subjects:
two-dimensional materials
WSSe/BSe heterostructure
band alignment
optical property
first-principles calculations
Online Access:https://www.mdpi.com/2073-4344/11/8/991
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spelling doaj-fa040811db1c4271b2128779906565d02021-08-26T13:36:44ZengMDPI AGCatalysts2073-43442021-08-011199199110.3390/catal11080991First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen EfficiencyZhengyang Zhu0Kai Ren1Huabing Shu2Zhen Cui3Zhaoming Huang4Jin Yu5Yujing Xu6School of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaSchool of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 211189, ChinaSchool of Science, Jiangsu University of Science and Technology, Zhenjiang 212001, ChinaSchool of Automation and Information Engineering, Xi’an University of Technology, Xi’an 710048, ChinaSchool of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaSchool of Materials Science and Engineering, Southeast University, Nanjing 211189, ChinaSchool of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 211189, ChinaIn 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.https://www.mdpi.com/2073-4344/11/8/991two-dimensional materialsWSSe/BSe heterostructureband alignmentoptical propertyfirst-principles calculations
collection DOAJ
language English
format Article
sources DOAJ
author Zhengyang Zhu
Kai Ren
Huabing Shu
Zhen Cui
Zhaoming Huang
Jin Yu
Yujing Xu
spellingShingle Zhengyang Zhu
Kai Ren
Huabing Shu
Zhen Cui
Zhaoming Huang
Jin Yu
Yujing Xu
First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
Catalysts
two-dimensional materials
WSSe/BSe heterostructure
band alignment
optical property
first-principles calculations
author_facet Zhengyang Zhu
Kai Ren
Huabing Shu
Zhen Cui
Zhaoming Huang
Jin Yu
Yujing Xu
author_sort Zhengyang Zhu
title First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
title_short First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
title_full First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
title_fullStr First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
title_full_unstemmed First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency
title_sort first-principles study of electronic and optical properties of two-dimensional wsse/bse van der waals heterostructure with high solar-to-hydrogen efficiency
publisher MDPI AG
series Catalysts
issn 2073-4344
publishDate 2021-08-01
description 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.
topic two-dimensional materials
WSSe/BSe heterostructure
band alignment
optical property
first-principles calculations
url https://www.mdpi.com/2073-4344/11/8/991
work_keys_str_mv AT zhengyangzhu firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT kairen firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT huabingshu firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT zhencui firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT zhaominghuang firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT jinyu firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
AT yujingxu firstprinciplesstudyofelectronicandopticalpropertiesoftwodimensionalwssebsevanderwaalsheterostructurewithhighsolartohydrogenefficiency
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