Biaxial strain enhanced electronic and photocatalytic properties of Y2CBr2 MXene

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-01-01 DOI:10.1016/j.jpcs.2024.112540

Mounir Ould-Mohamed , Tarik Ouahrani , Chewki Ougherb

{"title":"Biaxial strain enhanced electronic and photocatalytic properties of Y2CBr2 MXene","authors":"Mounir Ould-Mohamed , Tarik Ouahrani , Chewki Ougherb","doi":"10.1016/j.jpcs.2024.112540","DOIUrl":null,"url":null,"abstract":"<div><div>Finding a new compound that satisfies all essential requirements for effective photoelectrochemical water splitting is vital to getting rid of our reliance on fossil fuels. Strategies like the application of strain are used to increase the catalytic activity. In this case, we use density functional theory to investigate the mechanical, electronic properties, and photocatalytic water-splitting performance of the Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> MXene. Our findings show that the monolayer Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> is dynamically and mechanically stable at low and high temperatures. At equilibrium, Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> exhibits indirect semiconducting behavior, and strain application significantly enhances its electronic structure. The Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> MXene can withstand stress up to 19.40 N/m and tolerate a tensile biaxial strain limit of approximately 21.25%. Furthermore, the results from Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> MXene demonstrate remarkably high electron mobility. Additionally, the strained Y<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>CBr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> MXene also satisfies the band alignment requirements for overall water splitting, making it a promising candidate for such applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112540"},"PeriodicalIF":4.3000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724006759","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

Finding a new compound that satisfies all essential requirements for effective photoelectrochemical water splitting is vital to getting rid of our reliance on fossil fuels. Strategies like the application of strain are used to increase the catalytic activity. In this case, we use density functional theory to investigate the mechanical, electronic properties, and photocatalytic water-splitting performance of the Y

_{2}

CBr

_{2}

MXene. Our findings show that the monolayer Y

_{2}

CBr

_{2}

is dynamically and mechanically stable at low and high temperatures. At equilibrium, Y

_{2}

CBr

_{2}

exhibits indirect semiconducting behavior, and strain application significantly enhances its electronic structure. The Y

_{2}

CBr

_{2}

MXene can withstand stress up to 19.40 N/m and tolerate a tensile biaxial strain limit of approximately 21.25%. Furthermore, the results from Y

_{2}

CBr

_{2}

MXene demonstrate remarkably high electron mobility. Additionally, the strained Y

_{2}

CBr

_{2}

MXene also satisfies the band alignment requirements for overall water splitting, making it a promising candidate for such applications.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.