Coherent phonon transport in 2D layered Cu₃BHT metal organic frameworks

Coherent phonon transport in 2D layered Cu₃BHT metal organic frameworks | 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 Article Coherent phonon transport in 2D layered Cu₃BHT metal organic frameworks Riccardo Dettori, David Beljonne, Luciano Colombo, Claudio Melis This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7252537/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 21 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted 11 You are reading this latest preprint version Abstract Two-dimensional metal-organic frameworks (2D MOFs) are emerging as promising materials for thermoelectric and phononic applications due to their intrinsic structural softness, low dimensionality, and tunable interlayer coupling. In this work, we present a full ab initio investigation of lattice dynamics and thermal transport in copper benzenehexathiolate (Cu3BHT), focusing on three distinct stacking arrangements: AA, AB, and C. Our phonon calculations reveal that the AB stacking is dynamically unstable. While both AA and C phases are mechanically and dynamically stable, the C structure is energetically favored by 12 meV/atom and exhibits covalent Cu-S interlayer bonds, which significantly influence its vibrational and thermal transport properties. Compared to the AA phase, characterized by a marked anisotropy in thermal conductivity, the C stacking leads to a more uniform heat conduction response, reflecting the impact of interlayer bonding on phonon behavior. Using both theBoltzmann Transport Equation within the Relaxation Time Approximation (BTE-RTA) and the Wigner formalism, we demonstrate that coherent phonon transport is essential to describe heat conduction in Cu3BHT accurately. The Wigner contribution not only increases the total thermal conductivity significantly but also alters its temperature dependence, deviating from the expected T-1 decay associated with anharmonic scattering. Physical sciences/Materials science Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Supplementary Files CuBHTSI.pdf Cite Share Download PDF Status: Published Journal Publication published 21 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 03 Sep, 2025 Reviews received at journal 28 Aug, 2025 Reviewers agreed at journal 17 Aug, 2025 Reviewers agreed at journal 11 Aug, 2025 Reviews received at journal 09 Aug, 2025 Reviewers agreed at journal 08 Aug, 2025 Reviewers invited by journal 08 Aug, 2025 Editor invited by journal 06 Aug, 2025 Editor assigned by journal 01 Aug, 2025 Submission checks completed at journal 31 Jul, 2025 First submitted to journal 30 Jul, 2025 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. 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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-7252537","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":498485210,"identity":"b72e1084-9f03-4f2f-84bf-cebb955543e1","order_by":0,"name":"Riccardo Dettori","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEElEQVRIie3PMWrDMBSAYQmDvDzQqlCTM9gIkiFDrqLgwUugQ6F41GQvga4+TAcFDVlM5wyl2BQ8ZVDGQocqcjG0sdO1g/5BSKAPPSHk8/3HgmEVbgfUbsxlczmpPwiW9gbMpMDVQEbNL4Ji1ZO+EbIsg9Z8PK/mKEwP7yZ/i/ghayUuXiNaKqzNNYk04bNdl3EE3Uaq+gEW9SmxpANWi9HBWAAEgdIbybaJ3BcCFsdt2OBCQ4ymCf505P7sCK/cYJbQZpIE369gR2Imkp6wqVcIv4tUxgl0SVXXwn7B/kW8aGDH1n5uhFDdnk9qNadh2pg8F2ta2sHMo17Tp1Sb/JoMkR8n4VYsbwCfz+fz3egLQ9tsx5rf/FMAAAAASUVORK5CYII=","orcid":"","institution":"University of Cagliari","correspondingAuthor":true,"prefix":"","firstName":"Riccardo","middleName":"","lastName":"Dettori","suffix":""},{"id":498485211,"identity":"dd916277-1172-437a-8da3-4a0b2bd209d5","order_by":1,"name":"David Beljonne","email":"","orcid":"","institution":"University of Mons","correspondingAuthor":false,"prefix":"","firstName":"David","middleName":"","lastName":"Beljonne","suffix":""},{"id":498485212,"identity":"3885ab1c-eda5-4348-bad8-f30646a7582d","order_by":2,"name":"Luciano Colombo","email":"","orcid":"","institution":"University of Cagliari","correspondingAuthor":false,"prefix":"","firstName":"Luciano","middleName":"","lastName":"Colombo","suffix":""},{"id":498485213,"identity":"48eae837-b2a0-4e94-86e0-7fa3e9d676aa","order_by":3,"name":"Claudio Melis","email":"","orcid":"","institution":"University of Cagliari","correspondingAuthor":false,"prefix":"","firstName":"Claudio","middleName":"","lastName":"Melis","suffix":""}],"badges":[],"createdAt":"2025-07-30 11:53:29","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7252537/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7252537/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-025-25225-8","type":"published","date":"2025-11-21T15:59:14+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":96650280,"identity":"ae9621c6-88ac-4e50-866a-a06a4a493ad0","added_by":"auto","created_at":"2025-11-24 16:10:45","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":4937454,"visible":true,"origin":"","legend":"","description":"","filename":"CuBHTSciRepsubmission1.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7252537/v1_covered_d3371474-2dcb-4922-af02-00bdae133cd0.pdf"},{"id":89047699,"identity":"4221e94e-aef6-4550-8ff2-0241c815766d","added_by":"auto","created_at":"2025-08-14 07:06:32","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":3303711,"visible":true,"origin":"","legend":"","description":"","filename":"CuBHTSI.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7252537/v1/6229b7bafe69bfe1c35b1bdf.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Coherent phonon transport in 2D layered Cu₃BHT metal organic frameworks","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":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-7252537/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7252537/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Two-dimensional metal-organic frameworks (2D MOFs) are emerging as promising materials for thermoelectric and phononic applications due to their intrinsic structural softness, low dimensionality, and tunable interlayer coupling. 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