An Integrated DFT+U and Device Simulation Design of Doped CsGeCl3 for High Efficiency Flexible Solar Absorbers

An Integrated DFT+U and Device Simulation Design of Doped CsGeCl3 for High Efficiency Flexible Solar Absorbers | 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 An Integrated DFT+U and Device Simulation Design of Doped CsGeCl 3 for High Efficiency Flexible Solar Absorbers Dholon Kumar Paul, Shahnil Zulkarnain, Somayia Faiza, M. L. Rahman, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7227952/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 10 You are reading this latest preprint version Abstract The urgent need for non-toxic, high-performance perovskites is a critical bottleneck in the advancement of sustainable solar energy. This work introduces a self-consistent pathway that directly links first-principles quantum mechanics with device-level performance simulation. Using this integrated approach, we investigate Cesium Germanium Chloride (CsGeCl 3 ) and its enhancement via Manganese (Mn) and Iron (Fe) doping. Our Density Functional Theory with Hubard-U correction (DFT + U) calculations, which supply all critical parameters for the Solar Cell Capacitance Simulator (SCAPS-1D), show that while pristine CsGeCl 3 has a wide bandgap of 3.44 eV and a low simulated efficiency of 5%, strategic doping offers a transformative enhancement. Fe-doping, in particular, engineers an optimal bandgap of 1.21 eV by creating a functional intermediate band, which significantly boosts sub-bandgap photon absorption. Consequently, SCAPS-1D simulations predict a remarkable power conversion efficiency (PCE) of 31.6% for the Fe-doped structure (CsGe 0.875 Fe 0.125 Cl 3 ). Furthermore, our analysis confirms that doping improves the mechanical ductility and stability, indicating high suitability for flexible solar applications. Physical sciences/Energy science and technology Physical sciences/Engineering Physical sciences/Materials science Physical sciences/Physics Solar Cell First Principal Calculations Halide Perovskite Electronic properties Mechanical properties Optical properties Full Text Additional Declarations No competing interests reported. Supplementary Files Supplementary.docx Cite Share Download PDF Status: Under Review Version 1 posted Reviews received at journal 27 Nov, 2025 Reviews received at journal 15 Nov, 2025 Reviewers agreed at journal 08 Nov, 2025 Reviews received at journal 08 Nov, 2025 Reviewers agreed at journal 08 Nov, 2025 Reviewers agreed at journal 07 Nov, 2025 Reviewers agreed at journal 07 Nov, 2025 Reviewers invited by journal 06 Nov, 2025 Submission checks completed at journal 05 Nov, 2025 First submitted to journal 04 Nov, 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. We do this by developing innovative software and high quality services for the global research community. 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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-7227952","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":545627538,"identity":"a2d92a72-a15b-41df-9727-ecefeedc3622","order_by":0,"name":"Dholon Kumar Paul","email":"","orcid":"","institution":"BRAC University","correspondingAuthor":false,"prefix":"","firstName":"Dholon","middleName":"Kumar","lastName":"Paul","suffix":""},{"id":545627539,"identity":"fae1b191-ad76-4b38-8152-21da608b564b","order_by":1,"name":"Shahnil Zulkarnain","email":"","orcid":"","institution":"BRAC University","correspondingAuthor":false,"prefix":"","firstName":"Shahnil","middleName":"","lastName":"Zulkarnain","suffix":""},{"id":545627540,"identity":"c43db3c3-eb11-45f3-85ab-74cff4da1ab0","order_by":2,"name":"Somayia Faiza","email":"","orcid":"","institution":"University of Regina","correspondingAuthor":false,"prefix":"","firstName":"Somayia","middleName":"","lastName":"Faiza","suffix":""},{"id":545627541,"identity":"1d4ae1fc-4346-4a85-8dd1-3fcd5ebab771","order_by":3,"name":"M. 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Absorbers\u003c/p\u003e","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":"Solar Cell, First Principal Calculations, Halide Perovskite, Electronic properties, Mechanical properties, Optical properties","lastPublishedDoi":"10.21203/rs.3.rs-7227952/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7227952/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe urgent need for non-toxic, high-performance perovskites is a critical bottleneck in the advancement of sustainable solar energy. This work introduces a self-consistent pathway that directly links first-principles quantum mechanics with device-level performance simulation. Using this integrated approach, we investigate Cesium Germanium Chloride (CsGeCl\u003csub\u003e3\u003c/sub\u003e) and its enhancement via Manganese (Mn) and Iron (Fe) doping. Our Density Functional Theory with Hubard-U correction (DFT\u0026thinsp;+\u0026thinsp;U) calculations, which supply all critical parameters for the Solar Cell Capacitance Simulator (SCAPS-1D), show that while pristine CsGeCl\u003csub\u003e3\u003c/sub\u003e has a wide bandgap of 3.44 eV and a low simulated efficiency of 5%, strategic doping offers a transformative enhancement. Fe-doping, in particular, engineers an optimal bandgap of 1.21 eV by creating a functional intermediate band, which significantly boosts sub-bandgap photon absorption. Consequently, SCAPS-1D simulations predict a remarkable power conversion efficiency (PCE) of 31.6% for the Fe-doped structure (CsGe\u003csub\u003e0.875\u003c/sub\u003eFe\u003csub\u003e0.125\u003c/sub\u003eCl\u003csub\u003e3\u003c/sub\u003e). Furthermore, our analysis confirms that doping improves the mechanical ductility and stability, indicating high suitability for flexible solar applications.\u003c/p\u003e","manuscriptTitle":"An Integrated DFT+U and Device Simulation Design of Doped CsGeCl3 for High Efficiency Flexible Solar Absorbers","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-11-17 22:52:56","doi":"10.21203/rs.3.rs-7227952/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"editorInvitedReview","content":"","date":"2025-11-27T07:38:53+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-11-15T20:19:10+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"160785876433946930972988376921461715401","date":"2025-11-08T18:22:59+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-11-08T17:16:06+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"133577070291309999977973573319514226435","date":"2025-11-08T17:00:46+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"265388424657883925755226640863640736747","date":"2025-11-08T03:51:08+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"230730403427722899224458373169079430839","date":"2025-11-07T08:57:07+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-11-06T16:54:21+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-11-05T09:53:06+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2025-11-04T11:22:06+00:00","index":"","fulltext":""}],"status":"published","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}}],"origin":"","ownerIdentity":"8bedb138-93a1-49a8-8574-44a20e083ef7","owner":[],"postedDate":"November 17th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[{"id":58145470,"name":"Physical sciences/Energy science and technology"},{"id":58145471,"name":"Physical sciences/Engineering"},{"id":58145472,"name":"Physical sciences/Materials science"},{"id":58145473,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2026-03-27T09:39:47+00:00","versionOfRecord":[],"versionCreatedAt":"2025-11-17 22:52:56","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7227952","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7227952","identity":"rs-7227952","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}