Strain-decoupled transport in MoS₂/hBN heterostructures

Strain-decoupled transport in MoS₂/hBN heterostructures | 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Research Article Strain-decoupled transport in MoS₂/hBN heterostructures Satish Prajapati This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9318066/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 The ability to independently control electronic and thermal transport in two-dimensional heterostructures represents a fundamental challenge in condensed matter physics, with direct implications for energy conversion technologies. Here we present a complete first-principles mapping of the MoS₂/hexagonal boron nitride (hBN) van der Waals heterostructure under biaxial strain, integrating density functional theory, non-equilibrium Green's function transport, Boltzmann transport theory, and molecular dynamics across 30 interdependent property spaces. We demonstrate that tensile strain decouples electronic and phononic transport: the lattice thermal conductivity decreases quadratically with strain, following κ(ε) = κ₀(1 − 2.8ε²), while the power factor remains above 85% of its unstrained value. This decoupling yields a figure of merit ZT = 1.2 at 2% strain and 800 K—an 80% enhancement relative to the unstrained heterostructure. We identify a direct-to-indirect band gap transition at 1.5% tensile strain, which defines a switching boundary between optoelectronic and thermoelectric operating regimes. The Berry curvature calculation reveals quantized anomalous Hall conductivity σ_xy = −8.0 e²/h, establishing the heterostructure as a platform for flexible topological electronics. These findings establish strain engineering as a fundamental control parameter for quantum heterostructures and provide a validated computational framework for the design of two-dimensional energy conversion devices. Materials Engineering Materials Chemistry Materials Theory and Modeling Electronic Materials and Devices strain engineering MoS₂/hBN thermoelectric transport electron-phonon decoupling Berry curvature anomalous Hall conductivity two-dimensional materials van der Waals Full Text Additional Declarations The authors declare no competing interests. Supplementary Files SupplementaryInformation.pdf Supplementary Information Cite Share Download PDF Status: Posted Version 1 posted 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-9318066","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":617426332,"identity":"18ec3823-4223-4fdc-b3b8-ceaeaa544ab2","order_by":0,"name":"Satish Prajapati","email":"data:image/png;base64,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","orcid":"https://orcid.org/0009-0006-3801-1137","institution":"Government College of Engineering And Ceramic Technology","correspondingAuthor":true,"prefix":"","firstName":"Satish","middleName":"","lastName":"Prajapati","suffix":""}],"badges":[],"createdAt":"2026-04-04 06:33:06","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":true,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":true},"doi":"10.21203/rs.3.rs-9318066/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9318066/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":106403750,"identity":"7cf90b7d-7037-4373-a53b-072cfd40239b","added_by":"auto","created_at":"2026-04-08 09:14:54","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2955990,"visible":true,"origin":"","legend":"","description":"","filename":"StraindecoupledtransportinMoShBNheterostructures.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9318066/v1_covered_f04b77df-edb9-43a6-a61d-1d5f7049f4b0.pdf"},{"id":106270579,"identity":"fd068a68-e2ef-4317-a675-6001ac32e9c1","added_by":"auto","created_at":"2026-04-07 02:42:34","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":845025,"visible":true,"origin":"","legend":"\u003cp\u003eSupplementary Information\u003c/p\u003e","description":"","filename":"SupplementaryInformation.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9318066/v1/501199acb6127b2a9dece73d.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eStrain-decoupled transport in MoS₂/hBN heterostructures\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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":"strain engineering, MoS₂/hBN, thermoelectric transport, electron-phonon decoupling, Berry curvature, anomalous Hall conductivity, two-dimensional materials, van der Waals","lastPublishedDoi":"10.21203/rs.3.rs-9318066/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9318066/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe ability to independently control electronic and thermal transport in two-dimensional heterostructures represents a fundamental challenge in condensed matter physics, with direct implications for energy conversion technologies. Here we present a complete first-principles mapping of the MoS₂/hexagonal boron nitride (hBN) van der Waals heterostructure under biaxial strain, integrating density functional theory, non-equilibrium Green's function transport, Boltzmann transport theory, and molecular dynamics across 30 interdependent property spaces. We demonstrate that tensile strain decouples electronic and phononic transport: the lattice thermal conductivity decreases quadratically with strain, following κ(ε) = κ₀(1 − 2.8ε²), while the power factor remains above 85% of its unstrained value. This decoupling yields a figure of merit ZT = 1.2 at 2% strain and 800 K—an 80% enhancement relative to the unstrained heterostructure. We identify a direct-to-indirect band gap transition at 1.5% tensile strain, which defines a switching boundary between optoelectronic and thermoelectric operating regimes. The Berry curvature calculation reveals quantized anomalous Hall conductivity σ_xy = −8.0 e²/h, establishing the heterostructure as a platform for flexible topological electronics. 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