Effects of Crystal Defects on the Electronic and Magnetic Properties of Bulk and 2D Monolayer MoS2: A Density Functional Theoretical study

Effects of Crystal Defects on the Electronic and Magnetic Properties of Bulk and 2D Monolayer MoS2: A Density Functional Theoretical study | 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 Effects of Crystal Defects on the Electronic and Magnetic Properties of Bulk and 2D Monolayer MoS 2 : A Density Functional Theoretical study Olha Shyiko, Venkateswara Rao Penugonda, Peter Nattaniel Nelson This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6331324/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract A Theoretical study of the electronic and magnetic properties of monolayer and bulk MoS2 was conducted based on first-principle Density Functional Theoretical methods (DFT), as implemented in Burai version 1.3 and Quantum Espresso version 7.1. Density of states (DOS) and projected density of state (PDOS) calculations reveal an indirect band gap of 1.003 eV for bulk MoS2 but a direct band gap of 1.750 eV for the monolayer. Point defect formation energies are calculated in the range of 1.29 to 27.12 eV where that for sulfur (S) vacancy in Molybdenum (Mo)-rich state and S interstitial in S-rich state are most favorable among native defects. Substitutional defects, including native defect and also that resulting from the incorporation of vanadium, are most stable when a Mo is replaced with V under Mo-rich conditions. Such changes in the lattice composition result in changes in the magnetic properties of both the bulk and monolayer MoS2; that is, the incorporation of certain defects can lead to a “switching on”/ “switchable” magnetic behaviour which can be modulated by defect concentration. Monolayer Defects molybdenum-sulfide lattice DFT Full Text Additional Declarations No competing interests reported. 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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-6331324","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":442083564,"identity":"220f1af3-a8cb-4f1a-b3f2-d374e46f5d3a","order_by":0,"name":"Olha Shyiko","email":"","orcid":"","institution":"The University of the West Indies Mona","correspondingAuthor":false,"prefix":"","firstName":"Olha","middleName":"","lastName":"Shyiko","suffix":""},{"id":442083565,"identity":"8bca67b2-1985-4783-8767-596709669787","order_by":1,"name":"Venkateswara Rao Penugonda","email":"","orcid":"","institution":"The University of the West Indies Mona","correspondingAuthor":false,"prefix":"","firstName":"Venkateswara","middleName":"Rao","lastName":"Penugonda","suffix":""},{"id":442083566,"identity":"0c17613f-13df-4e88-9c08-69c9f7028eb5","order_by":2,"name":"Peter Nattaniel Nelson","email":"data:image/png;base64,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","orcid":"","institution":"The University of the West Indies Mona","correspondingAuthor":true,"prefix":"","firstName":"Peter","middleName":"Nattaniel","lastName":"Nelson","suffix":""}],"badges":[],"createdAt":"2025-03-29 01:38:13","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6331324/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6331324/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":90750538,"identity":"2d13305f-fded-49dd-9153-5862c3f8eaac","added_by":"auto","created_at":"2025-09-07 10:01:48","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1140719,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6331324/v1_covered_2e222df8-cccd-42c9-b23f-21563c5b60b1.pdf"},{"id":81186261,"identity":"b010032d-3550-4fe1-9985-f9c9f76e1c44","added_by":"auto","created_at":"2025-04-23 08:24:49","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":956265,"visible":true,"origin":"","legend":"","description":"","filename":"SI1.docx","url":"https://assets-eu.researchsquare.com/files/rs-6331324/v1/5d1f098ecbc093776c3ef0de.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003e\u003cstrong\u003eEffects of Crystal Defects on the Electronic and Magnetic Properties of Bulk and 2D Monolayer MoS\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e: A Density Functional Theoretical study\u003c/strong\u003e\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Monolayer, Defects, molybdenum-sulfide, lattice, DFT","lastPublishedDoi":"10.21203/rs.3.rs-6331324/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6331324/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"A Theoretical study of the electronic and magnetic properties of monolayer and bulk MoS2 was conducted based on first-principle Density Functional Theoretical methods (DFT), as implemented in Burai version 1.3 and Quantum Espresso version 7.1. 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