Simulation-Guided Optimization of FA–Cs Perovskite Solar Cells Achieving Over 28% Efficiency

Simulation-Guided Optimization of FA–Cs Perovskite Solar Cells Achieving Over 28% Efficiency | 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 Simulation-Guided Optimization of FA–Cs Perovskite Solar Cells Achieving Over 28% Efficiency Tanvir Aftab Talal, Md. Hasnain, Maheraf Hossain Sadh, Md. Eftekar Hossain Shohan, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7834859/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 Perovskite solar cells (PSCs) have emerged as a competitive alternative to silicon-based photovoltaics due to their remarkable efficiency, tunable bandgap, and low fabrication cost. Among lead-based perovskites, the mixed-cation, mixed-halide compound FA₀.₈₅Cs₀.₁₅Pb(I₀.₈₅Br₀.₁₅)₃ stands out for its enhanced thermal stability and suppressed halide migration. In this study, we present a detailed numerical investigation using SCAPS-1D to optimize the device architecture FTO/ETL/FA-Cs perovskite/CZTSe/Pt. Four electron transport layers (ETLs)—LBSO, SnO₂, SnS₂, and ZnS—are comparatively analyzed, while CZTSe is employed as a stable inorganic hole transport layer (HTL). Key device parameters including layer thickness, defect density, doping concentration, bandgap, work function, and operating temperature are systematically varied to maximize performance. Among the configurations studied, the SnO₂/CZTS-based device demonstrates superior alignment and charge transport characteristics, achieving a record simulated power conversion efficiency (PCE) of 28.4%, with V OC = 1.05 V, J SC = 30.29 mA/cm², and fill factor = 84.29%. Temperature and resistance analysis further validate the thermal robustness and charge transport stability of the optimized structure. These results underscore the potential of interface-engineered FA₀.₈₅Cs₀.₁₅Pb(I₀.₈₅Br₀.₁₅)₃-based PSCs for next-generation photovoltaics. The findings offer a promising route for experimental realization using scalable, low-temperature deposition techniques, paving the way for high-efficiency, cost-effective, and stable perovskite devices. Perovskite solar cell FA₀.₈₅Cs₀.₁₅Pb(I₀.₈₅Br₀.₁₅)₃ based absorber Scaps-1D 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-7834859","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":530653885,"identity":"9ff9179d-d71a-4d19-9106-e4e442f82bf0","order_by":0,"name":"Tanvir Aftab Talal","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABBElEQVRIiWNgGAWjYLCCBCDmY2BuOPiBxwbIZGw8gE81D0SLAQMbUOVhCZk0kJYGwloYIFqaD/DYHAZz8WqxZz97TOLhnj/ybOwHGw5I5Jy3W9t+GGhLjU00Tlt48tIkEp4ZGLbxJDYcKDhzO3nbGSCD4VhabgNOh+UYGyQcMGBsYwCqlOy5nWx2AMhgbDiMWwv/G7AW+zb+hw0HeP+dSzY7/5CAFokcwwdALYltEkDDeXgO2JndIGTLjTcgLcbJbRIPGw5L8CQnmN0A2pKAxy/s/TkGB38ckLPt508+/PEDj5292fn0hw8+1Njg1IIBEsEqE4hVDgL2pCgeBaNgFIyCkQEAW/hli/wy5OoAAAAASUVORK5CYII=","orcid":"","institution":"Mymensingh Engineering College","correspondingAuthor":true,"prefix":"","firstName":"Tanvir","middleName":"Aftab","lastName":"Talal","suffix":""},{"id":530653886,"identity":"6c37134d-f0a6-40c5-bc16-d2559af48ea5","order_by":1,"name":"Md. 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Scaps-1D","lastPublishedDoi":"10.21203/rs.3.rs-7834859/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7834859/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003ePerovskite solar cells (PSCs) have emerged as a competitive alternative to silicon-based photovoltaics due to their remarkable efficiency, tunable bandgap, and low fabrication cost. Among lead-based perovskites, the mixed-cation, mixed-halide compound FA₀.₈₅Cs₀.₁₅Pb(I₀.₈₅Br₀.₁₅)₃ stands out for its enhanced thermal stability and suppressed halide migration. In this study, we present a detailed numerical investigation using SCAPS-1D to optimize the device architecture FTO/ETL/FA-Cs perovskite/CZTSe/Pt. Four electron transport layers (ETLs)\u0026mdash;LBSO, SnO₂, SnS₂, and ZnS\u0026mdash;are comparatively analyzed, while CZTSe is employed as a stable inorganic hole transport layer (HTL). Key device parameters including layer thickness, defect density, doping concentration, bandgap, work function, and operating temperature are systematically varied to maximize performance.\u003c/p\u003e\u003cp\u003eAmong the configurations studied, the SnO₂/CZTS-based device demonstrates superior alignment and charge transport characteristics, achieving a record simulated power conversion efficiency (PCE) of 28.4%, with V\u003csub\u003eOC\u003c/sub\u003e = 1.05 V, J\u003csub\u003eSC\u003c/sub\u003e = 30.29 mA/cm\u0026sup2;, and fill factor\u0026thinsp;=\u0026thinsp;84.29%. Temperature and resistance analysis further validate the thermal robustness and charge transport stability of the optimized structure. These results underscore the potential of interface-engineered FA₀.₈₅Cs₀.₁₅Pb(I₀.₈₅Br₀.₁₅)₃-based PSCs for next-generation photovoltaics. The findings offer a promising route for experimental realization using scalable, low-temperature deposition techniques, paving the way for high-efficiency, cost-effective, and stable perovskite devices.\u003c/p\u003e","manuscriptTitle":"Simulation-Guided Optimization of FA–Cs Perovskite Solar Cells Achieving Over 28% Efficiency","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-17 08:35:18","doi":"10.21203/rs.3.rs-7834859/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":"0a6d8f93-1fcf-45b6-b358-84cb6c5a31d8","owner":[],"postedDate":"October 17th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-12-04T13:23:46+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-17 08:35:18","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7834859","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7834859","identity":"rs-7834859","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}