First-Principles Study on Janus GaS/Ga2SSe Heterojunctions as Photocatalysts for Water Splitting

First-Principles Study on Janus GaS/Ga2SSe Heterojunctions as Photocatalysts for Water Splitting | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article First-Principles Study on Janus GaS/Ga2SSe Heterojunctions as Photocatalysts for Water Splitting Mingfang Bai, Quan Xie This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8792559/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 7 You are reading this latest preprint version Abstract This study employs first-principles calculations to construct two van der Waals heterojunction models, namely GaS/Ga2SSe-S (Heterojunction A) and GaS/Ga2SSe-Se (Heterojunction B). Their structural stability, electronic structure, photocatalytic and optical properties, as well as the regulatory effects of biaxial strain, are systematically investigated. The results demonstrate that both heterojunctions exhibit a low lattice mismatch of only 2.45%, accompanied by excellent thermodynamic and dynamic stability. Both are indirect bandgap semiconductors, featuring Type-I and Type-II band alignments, respectively. Notably, Heterojunction B possesses a stronger built-in electric field and more efficient charge transfer. Biaxial strain can effectively modulate the performance of the heterojunctions: tensile strain reduces the bandgap, and under 4%-8% tensile strain, the light absorption coefficients in the ultraviolet and infrared regions are significantly enhanced. Both heterojunctions satisfy the band edge potential requirements for photocatalytic water splitting, indicating that GaS/Ga2SSe heterojunctions hold great promise as high-performance photocatalysts for water splitting. GaS/Ga2SSe Heterojunction Water Splitting Photocatalysis First-Principles Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 18 Feb, 2026 Reviews received at journal 17 Feb, 2026 Reviewers agreed at journal 13 Feb, 2026 Reviewers invited by journal 13 Feb, 2026 Editor assigned by journal 06 Feb, 2026 Submission checks completed at journal 06 Feb, 2026 First submitted to journal 05 Feb, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8792559","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":593175005,"identity":"7e9d6a92-66e5-4fc1-9d88-fd08e6c948c9","order_by":0,"name":"Mingfang Bai","email":"","orcid":"","institution":"Guizhou University","correspondingAuthor":false,"prefix":"","firstName":"Mingfang","middleName":"","lastName":"Bai","suffix":""},{"id":593175006,"identity":"ed8d4b47-c99d-4a41-bc05-fd5845cd4f7d","order_by":1,"name":"Quan Xie","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAuUlEQVRIiWNgGAWjYFACxgaGDxCWAfFaGGeQqIWBgZmHJC18N5IbH9v8qktsYG/eJsFQc4ewFskzB5uNc/vYEht4jpVJMBx7RliLwfHGNuncHp7EBokcMwnGhsNEaDnM2P7bskcisUH+DbFagLYwM/wwANrCQ6QWkF8kexsSjNt40ootEo4RoYXvRvrDDz/+1Mn2sx/eeONDDRFaGA4AMWMbAwMbiJNAhAaIFoY/RCkdBaNgFIyCkQoAssY6oho16hEAAAAASUVORK5CYII=","orcid":"","institution":"Guizhou University","correspondingAuthor":true,"prefix":"","firstName":"Quan","middleName":"","lastName":"Xie","suffix":""}],"badges":[],"createdAt":"2026-02-05 05:39:24","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8792559/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8792559/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":103016193,"identity":"a143db2e-3507-4aaa-bc2a-4947a8ef6e3a","added_by":"auto","created_at":"2026-02-19 16:39:46","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":989179,"visible":true,"origin":"","legend":"","description":"","filename":"20260206Bai.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8792559/v1_covered_855ef733-b87b-40bc-b2db-d69163d2c5fd.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"First-Principles Study on Janus GaS/Ga2SSe Heterojunctions as Photocatalysts for Water Splitting","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"catalysis-letters","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [Catalysis Letters](https://link.springer.com/journal/10562)","snPcode":"10562","submissionUrl":"https://submission.springernature.com/new-submission/10562/3","title":"Catalysis Letters","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"GaS/Ga2SSe Heterojunction, Water Splitting, Photocatalysis, First-Principles","lastPublishedDoi":"10.21203/rs.3.rs-8792559/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8792559/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study employs first-principles calculations to construct two van der Waals heterojunction models, namely GaS/Ga2SSe-S (Heterojunction A) and GaS/Ga2SSe-Se (Heterojunction B). 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