Design and simulation of PEA0.15FA0.75MA0.1SnI2Br based quasi-2D/3D tin perovskite solar cells with different charge transport layers for efficiency enhancement

Design and simulation of PEA0.15FA0.75MA0.1SnI2Br based quasi-2D/3D tin perovskite solar cells with different charge transport layers for efficiency enhancement | 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 Design and simulation of PEA0.15FA0.75MA0.1SnI2Br based quasi-2D/3D tin perovskite solar cells with different charge transport layers for efficiency enhancement Poonam Subudhi, Rahul Narasimhan A This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8839542/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 17 You are reading this latest preprint version Abstract Wide-bandgap (WBG) tin-based perovskite solar cells (PSCs) have emerged as promising lead-free alternatives to conventional lead halide devices due to their improved environmental compatibility. However, their performance is often limited by high trap-state density, moisture-induced oxidation of Sn 2+ , and rapid crystallization. Compositional engineering enables the formation of a quasi-2D/3D perovskite structure through the incorporation of hydrophobic phenylethylammonium (PEA⁺) cations into WBG tin-based perovskite. This structural modification promotes preferential orientation and enhanced crystallinity of the 3D phase, while the 2D component passivates grain boundaries, suppresses moisture penetration, and mitigates Sn 2+ oxidation. In addition, PEA⁺ incorporation modulates the band structure, facilitating improved charge transfer at the transport layer interfaces. In this work, SCAPS-1D is employed to numerically investigate quasi-2D/3D PEA 0.15 FA 0.75 MA 0.1 SnI 2 Br-based PSCs, with emphasis on interface optimization and transport layer selection. Electric field distribution and energy band alignment at the interfaces are systematically analyzed due to their critical role in carrier extraction and device efficiency. Furthermore, the effects of absorber thickness, defect density, operating temperature, and back metal work function are examined to identify optimal device configurations. The observations revealed that C 60 and Cu 2 O exhibit more suitable band alignment and better charge extraction properties. After comprehensive optimization, the device achieves an open-circuit voltage of 0.93 V, a short-circuit current density of 18.46 mA cm⁻², a fill factor of 81.21%, and a maximum power conversion efficiency of 14.2%. The simulation results provide valuable insights into the interplay between absorber composition, interface energetics, and electric field profiles, guiding the development of stable, high-efficiency, lead-free WBG tin-based PSCs. Physical sciences/Energy science and technology Physical sciences/Engineering Physical sciences/Materials science Physical sciences/Nanoscience and technology Physical sciences/Physics Lead-free compositional quasi 2D/3D charge transport high efficiency Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 16 Mar, 2026 Reviews received at journal 16 Mar, 2026 Reviews received at journal 13 Mar, 2026 Reviews received at journal 13 Mar, 2026 Reviews received at journal 13 Mar, 2026 Reviews received at journal 11 Mar, 2026 Reviews received at journal 09 Mar, 2026 Reviewers agreed at journal 07 Mar, 2026 Reviewers agreed at journal 06 Mar, 2026 Reviewers agreed at journal 05 Mar, 2026 Reviewers agreed at journal 05 Mar, 2026 Reviewers agreed at journal 05 Mar, 2026 Reviewers agreed at journal 05 Mar, 2026 Reviewers invited by journal 05 Mar, 2026 Editor assigned by journal 12 Feb, 2026 Submission checks completed at journal 12 Feb, 2026 First submitted to journal 10 Feb, 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. 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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-8839542","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":603410004,"identity":"e2d49c02-0299-4a0f-95ad-79e72e9f802a","order_by":0,"name":"Poonam Subudhi","email":"","orcid":"","institution":"Vellore Institute of Technology University","correspondingAuthor":false,"prefix":"","firstName":"Poonam","middleName":"","lastName":"Subudhi","suffix":""},{"id":603410007,"identity":"6c2fdb65-272a-4ca2-9491-aa28b0a13fd7","order_by":1,"name":"Rahul Narasimhan A","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEUlEQVRIie2PP0sDMRiH3xJol1yzZpC7r5Ag+GfpZ7lw0OlQx0KFHkjjpmv9HC6OKYG7JdL1JA5OnW6oi6OYO3EQ06OjQ57lfQO/h/xegEDgX4IB3rplUKBujgpQ3YJ6lPSXghUodZjyk6HuqXpqnd4+l1Q8TS7JvV4+Xl2/AnlouN7BJIFR5DWPzMWUCpOdr2oh7arcArU5c8UyXqBx6lMo5CdUSMSgHkiLhxrATlOnoBQQZl6FNK2yYMlm7ZRPDclL2SqL/QrtftGMKVcskhpYjZRTdI/SHJ8JWTHe3hLdacxNppRhFZd7i+W8fpdzFm+qrcUfOo6r9c1uNpsnhBiv8gf8PVx4eFA+EAgEAj6+AGavX5A6aluIAAAAAElFTkSuQmCC","orcid":"","institution":"Vellore Institute of Technology University","correspondingAuthor":true,"prefix":"","firstName":"Rahul","middleName":"Narasimhan","lastName":"A","suffix":""}],"badges":[],"createdAt":"2026-02-10 10:35:27","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8839542/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8839542/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":104405930,"identity":"1f387148-4d3d-460e-84d2-fb9ae3ab4f00","added_by":"auto","created_at":"2026-03-11 12:24:14","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":981939,"visible":true,"origin":"","legend":"","description":"","filename":"FinalManuscriptspringer.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8839542/v1_covered_476734fc-e2d9-47a8-b3a9-f911ea88dc49.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Design and simulation of PEA0.15FA0.75MA0.1SnI2Br based quasi-2D/3D tin perovskite solar cells with different charge transport layers for efficiency enhancement","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":"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":"Lead-free, compositional, quasi 2D/3D, charge transport, high efficiency","lastPublishedDoi":"10.21203/rs.3.rs-8839542/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8839542/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWide-bandgap (WBG) tin-based perovskite solar cells (PSCs) have emerged as promising lead-free alternatives to conventional lead halide devices due to their improved environmental compatibility. However, their performance is often limited by high trap-state density, moisture-induced oxidation of Sn\u003csup\u003e2+\u003c/sup\u003e, and rapid crystallization. Compositional engineering enables the formation of a quasi-2D/3D perovskite structure through the incorporation of hydrophobic phenylethylammonium (PEA⁺) cations into WBG tin-based perovskite. This structural modification promotes preferential orientation and enhanced crystallinity of the 3D phase, while the 2D component passivates grain boundaries, suppresses moisture penetration, and mitigates Sn\u003csup\u003e2+\u003c/sup\u003e oxidation. In addition, PEA⁺ incorporation modulates the band structure, facilitating improved charge transfer at the transport layer interfaces. In this work, SCAPS-1D is employed to numerically investigate quasi-2D/3D\u0026nbsp; PEA\u003csub\u003e0.15\u003c/sub\u003eFA\u003csub\u003e0.75\u003c/sub\u003eMA\u003csub\u003e0.1\u003c/sub\u003eSnI\u003csub\u003e2\u003c/sub\u003eBr-based PSCs, with emphasis on interface optimization and transport layer selection. Electric field distribution and energy band alignment at the interfaces are systematically analyzed due to their critical role in carrier extraction and device efficiency. Furthermore, the effects of absorber thickness, defect density, operating temperature, and back metal work function are examined to identify optimal device configurations. The observations revealed that C\u003csub\u003e60\u003c/sub\u003e and Cu\u003csub\u003e2\u003c/sub\u003eO exhibit more suitable band alignment and better charge extraction properties. After comprehensive optimization, the device achieves an open-circuit voltage of 0.93 V, a short-circuit current density of 18.46 mA cm⁻², a fill factor of 81.21%, and a maximum power conversion efficiency of 14.2%. The simulation results provide valuable insights into the interplay between absorber composition, interface energetics, and electric field profiles, guiding the development of stable, high-efficiency, lead-free WBG tin-based PSCs.\u003c/p\u003e","manuscriptTitle":"Design and simulation of PEA0.15FA0.75MA0.1SnI2Br based quasi-2D/3D tin perovskite solar cells with different charge transport layers for efficiency enhancement","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-03-10 17:30:06","doi":"10.21203/rs.3.rs-8839542/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2026-03-16T09:50:30+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-16T06:13:21+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-13T23:10:32+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-13T19:54:45+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-13T19:17:59+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-11T12:24:19+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-03-09T22:14:26+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"221538454004159944779939320715108333105","date":"2026-03-07T10:15:09+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"225158401886054728788376558662798989575","date":"2026-03-06T13:21:49+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"307880608493221761032469333637754970814","date":"2026-03-05T10:06:16+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"301798220211105080505867966697242114637","date":"2026-03-05T09:55:58+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"219782639777718998519729872250773671469","date":"2026-03-05T08:53:32+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"66035205438137000171274787217287496343","date":"2026-03-05T08:48:17+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2026-03-05T08:30:24+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-02-12T09:48:15+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-02-12T09:48:11+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2026-02-10T09:41:02+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":"7021ad42-f323-4509-9531-3452c90176d3","owner":[],"postedDate":"March 10th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[{"id":64209208,"name":"Physical sciences/Energy science and technology"},{"id":64209209,"name":"Physical sciences/Engineering"},{"id":64209210,"name":"Physical sciences/Materials science"},{"id":64209211,"name":"Physical sciences/Nanoscience and technology"},{"id":64209212,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2026-05-04T12:38:32+00:00","versionOfRecord":[],"versionCreatedAt":"2026-03-10 17:30:06","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8839542","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8839542","identity":"rs-8839542","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}