Computational Insights into Transition Metal-Based BaCoX3 (X = Cl, Br, I) Halide Perovskites for Spintronics, Photovoltaics, and Renewable Energy Devices

Computational Insights into Transition Metal-Based BaCoX3 (X = Cl, Br, I) Halide Perovskites for Spintronics, Photovoltaics, and Renewable Energy Devices | 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 Computational Insights into Transition Metal-Based BaCoX3 (X = Cl, Br, I) Halide Perovskites for Spintronics, Photovoltaics, and Renewable Energy Devices Arafat Rahman, Alamgir Kabir, Tareq Mahmud This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4953455/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 02 Nov, 2024 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract Ab-initio simulations using density functional theory (DFT) were employed to investigate the structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of halide perovskites BaCoX3 (X = Cl, Br, I). Structural optimization and mechanical stability assessments confirm the reliability of these perovskites in a hexagonal P63mc symmetry. The stability of the ferromagnetic phase was validated through total crystal energy minimization via Murnaghan’s equation of state. Electronic band structures and density of states, derived from the generalized gradient approximation (GGA), reveal a semiconducting ferromagnetic nature in the spin up channel, spotlighting their potential in semiconductor spintronic applications. Phonon dispersion analysis of BaCoCl3 demonstrated positive phonon frequencies across the entire Brillouin zone, confirming its dynamical stability. The elastic constants confirm the mechanical stability and ductile nature of the perovskites. Optical and dielectric properties of these perovskites show significant UV absorption and photoconductivity, making them highly suitable for optoelectronic and solar cell applications. Finally , transport properties, such as the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit (ZT) unveil their exceptional thermoelectric performance. Combining half-metallic ferromagnetic traits with superior ther-moelectric and optoelectronic performance positions BaCoX3 compounds as exceptional candidates for applications in spintronics, optoelectronics, and thermoelectrics. This comprehensive investigation demonstrates their ability to excel across a diverse array of advanced technological applications. Physical sciences/Physics/Condensed matter physics/Electronic properties and materials Physical sciences/Physics/Condensed matter physics/Magnetic properties and materials Physical sciences/Physics/Condensed matter physics/Semiconductors Physical sciences/Physics/Condensed matter physics/Spintronics Physical sciences/Materials science/Materials for energy and catalysis Physical sciences/Materials science/Materials for optics Physical sciences/Materials science/Theory and computation Half-metallicity Elastic properties Optoelectronic Thermoelectric Phonon dispersion DFT Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 02 Nov, 2024 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 27 Sep, 2024 Reviews received at journal 20 Sep, 2024 Reviews received at journal 13 Sep, 2024 Reviewers agreed at journal 05 Sep, 2024 Reviewers agreed at journal 05 Sep, 2024 Reviewers invited by journal 05 Sep, 2024 Editor assigned by journal 02 Sep, 2024 Editor invited by journal 02 Sep, 2024 Submission checks completed at journal 02 Sep, 2024 First submitted to journal 21 Aug, 2024 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-4953455","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":359612597,"identity":"cd2ea3dd-ad83-4ab8-bcc0-5423c241a8e2","order_by":0,"name":"Arafat Rahman","email":"","orcid":"","institution":"Dhaka University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Arafat","middleName":"","lastName":"Rahman","suffix":""},{"id":359612598,"identity":"67b19b8b-937a-4435-82a3-26ed2c3b96c2","order_by":1,"name":"Alamgir Kabir","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/UlEQVRIiWNgGAWjYDACdhBhwMAgwcDDcIChghksyMzAhkcLM4qWM0RrYYBoYWBsI0ILfzPz041fCu4xSLafPXi4cp51YgP74QfMBWW4tUgcZjO7LWNQzCDNk5dw8Oy29MQGnjQD5hnn8DjsMIPZbQmDBAY5hhyDg43bDic2MOQwMPO24dYhf5j9G0QL/xugljlALfxv8GsxOMxjdvMDUIu0BMiWBqAWCQK2GB7mKbvNYJDAIznjXcLBhmPpxm0SzwwO4/OL3PH2bTd//EmQkzife/hjQ421bD9/8sPH+EIMBJiBMcID54Fi5AB+DcAI/EFIxSgYBaNgFIxsAABzYU7Ra7wa0AAAAABJRU5ErkJggg==","orcid":"","institution":"Dhaka University","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Alamgir","middleName":"","lastName":"Kabir","suffix":""},{"id":359612599,"identity":"4f4c9bfa-7c49-431d-b80a-0d98be7b1cdc","order_by":2,"name":"Tareq Mahmud","email":"","orcid":"","institution":"Dhaka University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Tareq","middleName":"","lastName":"Mahmud","suffix":""}],"badges":[],"createdAt":"2024-08-21 18:25:42","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4953455/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4953455/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-024-76812-0","type":"published","date":"2024-11-02T16:13:10+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":68207049,"identity":"e1e5bea7-b894-44b6-b29a-8206793ebf2b","added_by":"auto","created_at":"2024-11-04 16:34:22","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":4432866,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4953455/v1_covered_522ad98d-1b34-4f66-83b7-4275525f186d.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Computational Insights into Transition Metal-Based BaCoX3 (X = Cl, Br, I) Halide Perovskites for Spintronics, Photovoltaics, and Renewable Energy Devices","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":"Half-metallicity, Elastic properties, Optoelectronic, Thermoelectric, Phonon dispersion, DFT","lastPublishedDoi":"10.21203/rs.3.rs-4953455/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4953455/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Ab-initio simulations using density functional theory (DFT) were employed to investigate the structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of halide perovskites BaCoX3 (X = Cl, Br, I). Structural optimization and mechanical stability assessments confirm the reliability of these perovskites in a hexagonal P63mc symmetry. The stability of the ferromagnetic phase was validated through total crystal energy minimization via Murnaghan’s equation of state. Electronic band structures and density of states, derived from the generalized gradient approximation (GGA), reveal a semiconducting ferromagnetic nature in the spin up channel, spotlighting their potential in semiconductor spintronic applications. Phonon dispersion analysis of BaCoCl3 demonstrated positive phonon frequencies across the entire Brillouin zone, confirming its dynamical stability. The elastic constants confirm the mechanical stability and ductile nature of the perovskites. Optical and dielectric properties of these perovskites show significant UV absorption and photoconductivity, making them highly suitable for optoelectronic and solar cell applications. 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