Construction of a Z-scheme heterojunction based on two-dimensional Janus materials XWSiN2 (X=S; Se; Te) for effective photocatalytic water splitting by DFT
Yingchao Wang , Yi Wang , Tengteng Chen , Lei Li , Guang Wang , Zhengli Zhang , Zhao Ding , Xiang Guo , Zijiang Luo , Xuefei Liu
{"title":"Construction of a Z-scheme heterojunction based on two-dimensional Janus materials XWSiN2 (X=S; Se; Te) for effective photocatalytic water splitting by DFT","authors":"Yingchao Wang , Yi Wang , Tengteng Chen , Lei Li , Guang Wang , Zhengli Zhang , Zhao Ding , Xiang Guo , Zijiang Luo , Xuefei Liu","doi":"10.1016/j.surfin.2024.105079","DOIUrl":null,"url":null,"abstract":"<div><p>Photocatalysts play an important role in solving energy problems, and Z-scheme heterojunctions have garnered significant interest due to their ability to efficiently separate photogenerated carriers and improve redox capacity. In this work, we construct a Z-scheme heterojunction by substituting Se and Te for S atoms in the SWSiN<sub>2</sub> bilayer. The findings demonstrate that they have high kinetic stability, and the construction of heterojunctions can narrow the bandgap, effectively improving light absorption. The existence of the built-in electric field can be explained by studying the charge density difference, which breaks through the band gap limitation in water photocatalytic splitting. Their photocatalytic characteristics with and without strain are described in depth, with the spectroscopic limited maximum efficiency (SLME) of TeWSiN<sub>2</sub>/SWSiN<sub>2</sub> surpassing 30 % under no strain. With tensile strain, SeWSiN<sub>2</sub>/SWSiN<sub>2</sub> energy bands rise, but TeWSiN<sub>2</sub>/SWSiN<sub>2</sub> energy bands decrease. Meanwhile, the band edge arrangement of XWSiN<sub>2</sub>/SWSiN<sub>2</sub> (X=Se; Te) becomes smaller with increasing strain. The spectral finite maximum efficiency of SeWSiN<sub>2</sub>/SWSiN<sub>2</sub> increases from 12 % to 27 % and shows good light absorption (<em>η</em><sub>STH</sub> = 10.60 % for SeWSiN<sub>2</sub>/SWSiN<sub>2</sub>, <em>η</em><sub>STH</sub> = 14.17 % for TeWSiN<sub>2</sub>/SWSiN<sub>2</sub>) and carrier utilization.</p></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"53 ","pages":"Article 105079"},"PeriodicalIF":5.7000,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024012355","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Photocatalysts play an important role in solving energy problems, and Z-scheme heterojunctions have garnered significant interest due to their ability to efficiently separate photogenerated carriers and improve redox capacity. In this work, we construct a Z-scheme heterojunction by substituting Se and Te for S atoms in the SWSiN2 bilayer. The findings demonstrate that they have high kinetic stability, and the construction of heterojunctions can narrow the bandgap, effectively improving light absorption. The existence of the built-in electric field can be explained by studying the charge density difference, which breaks through the band gap limitation in water photocatalytic splitting. Their photocatalytic characteristics with and without strain are described in depth, with the spectroscopic limited maximum efficiency (SLME) of TeWSiN2/SWSiN2 surpassing 30 % under no strain. With tensile strain, SeWSiN2/SWSiN2 energy bands rise, but TeWSiN2/SWSiN2 energy bands decrease. Meanwhile, the band edge arrangement of XWSiN2/SWSiN2 (X=Se; Te) becomes smaller with increasing strain. The spectral finite maximum efficiency of SeWSiN2/SWSiN2 increases from 12 % to 27 % and shows good light absorption (ηSTH = 10.60 % for SeWSiN2/SWSiN2, ηSTH = 14.17 % for TeWSiN2/SWSiN2) and carrier utilization.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)