Design and Computational Screening of Be3PX3 (X = F, Cl, Br) Lead-Free Halide Perovskites for Next-Generation Optoelectronic and Water Splitting Applications via DFT and AIMD approach

Design and Computational Screening of Be3PX3 (X = F, Cl, Br) Lead-Free Halide Perovskites for Next-Generation Optoelectronic and Water Splitting Applications via DFT and AIMD approach | 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 Design and Computational Screening of Be 3 PX 3 (X = F, Cl, Br) Lead-Free Halide Perovskites for Next-Generation Optoelectronic and Water Splitting Applications via DFT and AIMD approach Md. Hasan Mia Hasan, Khadija Akter Khadija, A. Arunkumar Arunkumar, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9304852/v1 This work is licensed under a CC BY 4.0 License Status: Under Revision Version 1 posted 11 You are reading this latest preprint version Abstract Inorganic, lead-free halide perovskites have emerged as promising alternatives for next-generation photovoltaic and optoelectronic applications due to their environmental friendliness and tunable physical properties. In this work, a comprehensive first-principles investigation of Be 3 PX 3 (X = F, Cl, Br) perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures confirm mechanical and thermodynamic stability, with lattice parameters increasing systematically from F to Br. Electronic band structure analysis reveals indirect band gaps of 4.59 eV, 1.01 eV, and 0.29 eV (HSE06) for Be 3 PF 3 , Be 3 PCl 3 , and Be 3 PBr 3 , respectively, indicating strong tunability across the series. The calculated effective masses (0.04–0.09 \(\:{m}_{0}\) ) suggest excellent carrier transport properties, further supported by low exciton binding energies (11.0–2.1 meV), which facilitate efficient charge separation. The combined tunability of band gap, optical response, and carrier dynamics suggests that Be 3 PX 3 (X = F, Cl, Br) compounds are promising candidates for optoelectronic applications, particularly in ultraviolet-to-visible photonic devices. Additionally, the band-edge alignment of Be 3 PF 3 indicates potential suitability for photocatalytic applications, although further detailed investigations are required to confirm this behavior. Furthermore, the materials exhibit good mechanical stability and low thermal conductivity, indicating suitability for robust device applications. The combined tunability of band gap, optical response, and carrier dynamics highlights Be 3 PX 3 compounds as promising candidates for next-generation photovoltaics, optoelectronics, and photocatalytic systems. Be3PX3 (X = F Cl Br) perovskites Density functional theory (DFT) Band gap engineering Optoelectronic properties Photocatalytic water splitting Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Revision Version 1 posted Editorial decision: Revision requested 21 Apr, 2026 Reviews received at journal 20 Apr, 2026 Reviews received at journal 15 Apr, 2026 Reviewers agreed at journal 15 Apr, 2026 Reviews received at journal 11 Apr, 2026 Reviewers agreed at journal 08 Apr, 2026 Reviewers agreed at journal 06 Apr, 2026 Reviewers invited by journal 06 Apr, 2026 Editor assigned by journal 04 Apr, 2026 Submission checks completed at journal 04 Apr, 2026 First submitted to journal 02 Apr, 2026 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-9304852","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":619791637,"identity":"b249acea-7474-4747-bcf7-2a765aa6b239","order_by":0,"name":"Md. 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Zahid Hasan Zahid","email":"","orcid":"","institution":"International Islamic University Chittagong","correspondingAuthor":false,"prefix":"","firstName":"Md.","middleName":"Zahid Hasan","lastName":"Zahid","suffix":""}],"badges":[],"createdAt":"2026-04-02 15:10:29","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-9304852/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9304852/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":106651218,"identity":"1ee1de70-8e8c-45c6-a3c2-72c3975062b6","added_by":"auto","created_at":"2026-04-10 23:38:52","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1204475,"visible":true,"origin":"","legend":"","description":"","filename":"ManuscriptofBe3PX3XFCl.Br.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9304852/v1_covered_0c1119f7-ba46-474b-b2be-5748b3d0cc7a.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eDesign and Computational Screening of Be\u003csub\u003e3\u003c/sub\u003ePX\u003csub\u003e3\u003c/sub\u003e (X = F, Cl, Br) Lead-Free Halide Perovskites for Next-Generation Optoelectronic and Water Splitting Applications via DFT and AIMD approach\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"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":"optical-and-quantum-electronics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"oqel","sideBox":"Learn more about [Optical and Quantum Electronics](https://www.springer.com/journal/11082)","snPcode":"11082","submissionUrl":"https://submission.nature.com/new-submission/11082/3","title":"Optical and Quantum Electronics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Be3PX3 (X = F, Cl, Br) perovskites, Density functional theory (DFT), Band gap engineering, Optoelectronic properties, Photocatalytic water splitting","lastPublishedDoi":"10.21203/rs.3.rs-9304852/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9304852/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eInorganic, lead-free halide perovskites have emerged as promising alternatives for next-generation photovoltaic and optoelectronic applications due to their environmental friendliness and tunable physical properties. In this work, a comprehensive first-principles investigation of Be\u003csub\u003e3\u003c/sub\u003ePX\u003csub\u003e3\u003c/sub\u003e (X\u0026thinsp;=\u0026thinsp;F, Cl, Br) perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures confirm mechanical and thermodynamic stability, with lattice parameters increasing systematically from F to Br. Electronic band structure analysis reveals indirect band gaps of 4.59 eV, 1.01 eV, and 0.29 eV (HSE06) for Be\u003csub\u003e3\u003c/sub\u003ePF\u003csub\u003e3\u003c/sub\u003e, Be\u003csub\u003e3\u003c/sub\u003ePCl\u003csub\u003e3\u003c/sub\u003e, and Be\u003csub\u003e3\u003c/sub\u003ePBr\u003csub\u003e3\u003c/sub\u003e, respectively, indicating strong tunability across the series. The calculated effective masses (0.04\u0026ndash;0.09 \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{m}_{0}\\)\u003c/span\u003e\u003c/span\u003e) suggest excellent carrier transport properties, further supported by low exciton binding energies (11.0\u0026ndash;2.1 meV), which facilitate efficient charge separation. The combined tunability of band gap, optical response, and carrier dynamics suggests that Be\u003csub\u003e3\u003c/sub\u003ePX\u003csub\u003e3\u003c/sub\u003e (X\u0026thinsp;=\u0026thinsp;F, Cl, Br) compounds are promising candidates for optoelectronic applications, particularly in ultraviolet-to-visible photonic devices. Additionally, the band-edge alignment of Be\u003csub\u003e3\u003c/sub\u003ePF\u003csub\u003e3\u003c/sub\u003e indicates potential suitability for photocatalytic applications, although further detailed investigations are required to confirm this behavior. Furthermore, the materials exhibit good mechanical stability and low thermal conductivity, indicating suitability for robust device applications. The combined tunability of band gap, optical response, and carrier dynamics highlights Be\u003csub\u003e3\u003c/sub\u003ePX\u003csub\u003e3\u003c/sub\u003e compounds as promising candidates for next-generation photovoltaics, optoelectronics, and photocatalytic systems.\u003c/p\u003e","manuscriptTitle":"Design and Computational Screening of Be3PX3 (X = F, Cl, Br) Lead-Free Halide Perovskites for Next-Generation Optoelectronic and Water Splitting Applications via DFT and AIMD approach","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-04-10 23:38:42","doi":"10.21203/rs.3.rs-9304852/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2026-04-21T14:07:01+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-04-20T11:41:41+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-04-15T12:13:02+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"80586765072274321561996099835325678821","date":"2026-04-15T11:59:03+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-04-11T11:05:56+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"45249551337493535953818641278940576471","date":"2026-04-08T15:52:30+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"17654849058330293998883447573650405507","date":"2026-04-06T16:17:04+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2026-04-06T14:03:18+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-04-04T09:28:52+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-04-04T08:59:59+00:00","index":"","fulltext":""},{"type":"submitted","content":"Optical and Quantum Electronics","date":"2026-04-02T15:00:11+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"optical-and-quantum-electronics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"oqel","sideBox":"Learn more about [Optical and Quantum Electronics](https://www.springer.com/journal/11082)","snPcode":"11082","submissionUrl":"https://submission.nature.com/new-submission/11082/3","title":"Optical and Quantum Electronics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"b4e15baf-8a82-4e99-9eb5-5fb1ac61d221","owner":[],"postedDate":"April 10th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"in-revision","subjectAreas":[],"tags":[],"updatedAt":"2026-04-21T14:23:12+00:00","versionOfRecord":[],"versionCreatedAt":"2026-04-10 23:38:42","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9304852","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9304852","identity":"rs-9304852","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}