DFT-Based exploration of Mo substitution in RbPbCl3 and RbSnCl3 : Transition Metal tuning of halide perovskite properties

DFT-Based exploration of Mo substitution in RbPbCl3 and RbSnCl3 : Transition Metal tuning of halide perovskite properties | 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 DFT-Based exploration of Mo substitution in RbPbCl 3 and RbSnCl 3 : Transition Metal tuning of halide perovskite properties Mezba Al Hasan Chowdhury, R. Parvin, Md. Atikur Rahman, M. T. Ahmed, and 4 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8272187/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 First-principles calculations under doping in the DFT framework were used to investigate the structural, mechanical, thermal, and electronic properties of lead-free and lead-containing halide perovskites, Rb X Cl₃ ( X = Pb, Sn). The impact of Mo doping on these characteristics of Rb X Cl₃ ( X = Pb, Sn) perovskites is investigated using DFT. The compounds exhibit structural stability in their optimal state in each case, as determined by the Born stability criteria. This entails computing the elastic constants, which show anisotropic as well as ductile qualities. However, the maximum ductility was observed for RbSn 0.875 Mo 0.125 Cl 3 . It is observed that the materials RbSnCl 3 , RbPbCl 3 , and RbPb 0.875 Mo 0.125 Cl 3 show band gaps of 0.877 eV, 2.180 eV, and 4.125 eV, respectively. However, there was no energy band gap in the metallic-behaving RbSn 0.875 Mo 0.125 Cl 3 phase. As the temperature changed, anomalous properties were found for RbPbCl 3 . It appears that doped samples are acceptable for thin-film production due to their lower bulk modulus value and high ductility. Based on a comprehensive comparison of pure and Mo-doped halide perovskites, it is revealed that RbSnCl 3 is a more ecologically beneficial perovskite candidate for use in optoelectronic applications. DFT simulations Semiconductor materials structural mechanical electrical thermal properties Full Text Additional Declarations No competing interests reported. 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-8272187","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":555411237,"identity":"160bed61-dd34-4a0b-a94f-c5fff85d6e92","order_by":0,"name":"Mezba Al Hasan Chowdhury","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABE0lEQVRIie2QMWuDQBTHnwh2scn6xJB+gsCTg5LBD3MipFNcXDKEEgiYxe7Nt8hHMAiXRXB1q1LIlKGjg4WeKZRmUBwLvR/c8Tj+P969B6BQ/E0MeXBqPFTb8uPXM4ekV5mzMfjCeb0+6IOUlbffLLhtDlFmu925rAEZJRkxt4GA8jyBeg3BqEN5zJInJ5az0DGm92UEIRU+aLGA0OpSCi7QbLukJrHlBrxDIT923xZdylsVWQ2gdxAm2fNGJvMUtM8+pdANOTV6+9jgtlyFTPqg93bJFndsQsjGqAvnJcLQKnxKJwK7ZzmdztVl9Tw1UNuWdeMGo/xYVZe127mxb+inQt7eMox9+Vv48KhCoVD8F74ADZheN/CfafsAAAAASUVORK5CYII=","orcid":"","institution":"Pabna University of Science and Technology","correspondingAuthor":true,"prefix":"","firstName":"Mezba","middleName":"Al Hasan","lastName":"Chowdhury","suffix":""},{"id":555411238,"identity":"31dd10b9-fc5e-4b26-9d92-0a49005e63d3","order_by":1,"name":"R. 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15:55:26","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1848496,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8272187/v1_covered_584744ac-5872-488f-a022-948af4f30aea.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eDFT-Based exploration of Mo substitution in RbPbCl\u003csub\u003e3\u003c/sub\u003e and RbSnCl\u003csub\u003e3\u003c/sub\u003e : Transition Metal tuning of halide perovskite properties\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":"DFT simulations, Semiconductor materials, structural, mechanical, electrical, thermal properties","lastPublishedDoi":"10.21203/rs.3.rs-8272187/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8272187/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eFirst-principles calculations under doping in the DFT framework were used to investigate the structural, mechanical, thermal, and electronic properties of lead-free and lead-containing halide perovskites, Rb\u003cem\u003eX\u003c/em\u003eCl₃ (\u003cem\u003eX\u003c/em\u003e\u0026thinsp;=\u0026thinsp;Pb, Sn). The impact of Mo doping on these characteristics of Rb\u003cem\u003eX\u003c/em\u003eCl₃ (\u003cem\u003eX\u003c/em\u003e\u0026thinsp;=\u0026thinsp;Pb, Sn) perovskites is investigated using DFT. The compounds exhibit structural stability in their optimal state in each case, as determined by the Born stability criteria. This entails computing the elastic constants, which show anisotropic as well as ductile qualities. However, the maximum ductility was observed for RbSn\u003csub\u003e0.875\u003c/sub\u003eMo\u003csub\u003e0.125\u003c/sub\u003eCl\u003csub\u003e3\u003c/sub\u003e. It is observed that the materials RbSnCl\u003csub\u003e3\u003c/sub\u003e, RbPbCl\u003csub\u003e3\u003c/sub\u003e, and RbPb\u003csub\u003e0.875\u003c/sub\u003eMo\u003csub\u003e0.125\u003c/sub\u003eCl\u003csub\u003e3\u003c/sub\u003e show band gaps of 0.877 eV, 2.180 eV, and 4.125 eV, respectively. However, there was no energy band gap in the metallic-behaving RbSn\u003csub\u003e0.875\u003c/sub\u003eMo\u003csub\u003e0.125\u003c/sub\u003eCl\u003csub\u003e3\u003c/sub\u003e phase. As the temperature changed, anomalous properties were found for RbPbCl\u003csub\u003e3\u003c/sub\u003e. It appears that doped samples are acceptable for thin-film production due to their lower bulk modulus value and high ductility. Based on a comprehensive comparison of pure and Mo-doped halide perovskites, it is revealed that RbSnCl\u003csub\u003e3\u003c/sub\u003e is a more ecologically beneficial perovskite candidate for use in optoelectronic applications.\u003c/p\u003e","manuscriptTitle":"DFT-Based exploration of Mo substitution in RbPbCl3 and RbSnCl3 : Transition Metal tuning of halide perovskite properties","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-10 03:01:08","doi":"10.21203/rs.3.rs-8272187/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","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}}],"origin":"","ownerIdentity":"74660e84-550a-45f5-b2b7-66436ea5f641","owner":[],"postedDate":"December 10th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-12-10T03:01:09+00:00","versionOfRecord":[],"versionCreatedAt":"2025-12-10 03:01:08","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8272187","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8272187","identity":"rs-8272187","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}