{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:03Z","timestamp":1792784823507,"version":"4.5.0"},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100020950","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["114-2221-E-027-027-MY3"],"award-info":[{"award-number":["114-2221-E-027-027-MY3"]}],"id":[{"id":"10.13039\/501100020950","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020950","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["114-2640-E-027-001"],"award-info":[{"award-number":["114-2640-E-027-001"]}],"id":[{"id":"10.13039\/501100020950","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Taiwan Experience Education Program","award":["TEEP-2026"],"award-info":[{"award-number":["TEEP-2026"]}]},{"name":"National Taipei University of Technology?Industry Joint Research Program","award":["NTUT-SZU-113-02"],"award-info":[{"award-number":["NTUT-SZU-113-02"]}],"id":[{"id":"https:\/\/ror.org\/00cn92c09","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Lead toxicity in conventional halide perovskites has long been a concern for practical photovoltaic deployment, and Cs2AgBiI6 double perovskites gained significant attention as promising lead-free alternatives due to their high carrier mobility, suitable optoelectronic characteristics, and relatively good chemical stability. In this work, density functional theory (DFT) calculations were performed to investigate the electronic properties of the Cs2AgBiI6 absorber, while SCAPS-1D simulations were independently employed to optimize the photovoltaic performance of the proposed device architecture, using lanthanum-doped barium stannate (LBSO) as the electron transport layer (ETL), which, to our knowledge, has not been previously reported for this absorber. LBSO was compared against CdS and ZnS across thicknesses of 10\u2013100 nm, while six HTL candidates, including CBTS, Cu2O, CuSCN, CuI, Spiro-MeOTAD, and PEDOT:PSS, were evaluated simultaneously. Interface trap densities at both junctions were swept from 1 \u00d7 109 to 1 \u00d7 1020 cm\u20133, revealing that the HTL-side interface is significantly more recombination-sensitive than the ETL side, which DFT analysis helped explain through electronic structure and defect formation energy calculations. Absorber bulk defect density above \u223c1013 cm\u20133 was found to severely degrade performance, and absorber thickness was optimized between 100 and 1200 nm. The final optimized FTO\/LBSO\/Cs2AgBiI6\/Cu2O\/Au structure with achieved Jsc =24.66 mA\/cm2, Voc =1.248 V, PCE=27.52%, and FF = 89.42% under AM1.5G illumination, demonstrating the potential of the optimized device architecture for lead-free double perovskite photovoltaics.<\/jats:p>","DOI":"10.1021\/acsomega.6c06922","type":"journal-article","created":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T17:01:19Z","timestamp":1790442079000},"page":"59861-59873","source":"Crossref","is-referenced-by-count":0,"title":["Performance Optimization\nof Lead-Free Cs2AgBiI6 Solar Cells with the\nLBSO Electron Transport Layer:\nA SCAPS-1D Simulation Study"],"prefix":"10.1021","volume":"11","author":[{"given":"Ragulraj","family":"Premkumar","sequence":"first","affiliation":[{"name":"National Taipei University of Technology , , ,","place":["Taipei City, Taiwan (R.O.C), 10608"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thangaraji","family":"Vasudevan","sequence":"additional","affiliation":[{"name":"National Taipei University of Technology , , ,","place":["Taipei City, Taiwan (R.O.C), 10608"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-8252-7031","authenticated-orcid":true,"given":"Hariharan","family":"Rajasekaran","sequence":"additional","affiliation":[{"name":"National Taipei University of Technology , , ,","place":["Taipei City, Taiwan (R.O.C), 10608"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5470-8491","authenticated-orcid":true,"given":"Lung-Chien","family":"Chen","sequence":"additional","affiliation":[{"name":"National Taipei University of Technology , , ,","place":["Taipei City, Taiwan (R.O.C), 10608"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,26]]},"reference":[{"issue":"5","key":"2026100610501847000_cit1","doi-asserted-by":"publisher","first-page":"6883","DOI":"10.1021\/acsomega.5c09561","article-title":"Balancing Efficiency,\nStability, Scalability, and Sustainability in Hybrid Perovskite Solar\nCells: A Comprehensive Review","volume":"11","author":"Varshney","year":"2026","journal-title":"ACS Omega"},{"key":"2026100610501847000_cit2","unstructured":"National Renewable Energy Laboratory.\n          . Best Research-Cell Efficiency Chart; National Renewable Energy Laboratory:\nGolden, CO, 2025."},{"key":"2026100610501847000_cit3","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1002\/pip.3867","article-title":"Solar Cell\nEfficiency Tables (Version 65)","volume":"33","author":"Green","year":"2025","journal-title":"Prog. Photovolt:\nRes. Appl."},{"issue":"17","key":"2026100610501847000_cit4","doi-asserted-by":"publisher","first-page":"6050","DOI":"10.1021\/ja809598r","article-title":"Organometal Halide\nPerovskites as Visible-Light Sensitizers for Photovoltaic Cells","volume":"131","author":"Kojima","year":"2009","journal-title":"J. Am. Chem. Soc."},{"issue":"2","key":"2026100610501847000_cit5","doi-asserted-by":"publisher","first-page":"265","DOI":"10.1557\/mrc.2015.26","article-title":"Identifying\nDefect-Tolerant Semiconductors with High Minority-Carrier Lifetimes:\nBeyond Hybrid Lead Halide Perovskites","volume":"5","author":"Brandt","year":"2015","journal-title":"MRS Commun."},{"key":"2026100610501847000_cit6","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1038\/nmat4572","article-title":"Toxicity of Organometal\nHalide Perovskite Solar Cells","volume":"15","author":"Babayigit","year":"2016","journal-title":"Nat. Mater."},{"issue":"7","key":"2026100610501847000_cit7","doi-asserted-by":"publisher","first-page":"734","DOI":"10.1002\/ente.201500024","article-title":"Effect of\nFabrication Methodology on Morphology, Conductivity, and Thermal-Energy\nStorage of a Stearic Acid\/Doped-Polyaniline Phase-Change Material","volume":"3","author":"Wang","year":"2015","journal-title":"Energy Technol."},{"issue":"17","key":"2026100610501847000_cit8","doi-asserted-by":"publisher","first-page":"8970","DOI":"10.1039\/C4TA04994B","article-title":"Review of\nRecent Progress in Chemical Stability of\nPerovskite Solar Cells","volume":"3","author":"Niu","year":"2015","journal-title":"J. Mater. Chem. A"},{"key":"2026100610501847000_cit9","unstructured":"Directive 2011\/65\/EU\nof the European Parliament and of the Council on the Restriction of\nthe Use of Certain Hazardous Substances in Electrical and Electronic\nEquipment (RoHS).  Off. J. Eur. 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Matter"},{"key":"2026100610501847000_cit28","doi-asserted-by":"publisher","first-page":"1884","DOI":"10.1039\/D5MA01437A","article-title":"Numerical Investigation of High-Performance\nBilayer Tin-Based Perovskite Solar Cells with SCAPS-1D","volume":"7","author":"Rajasekaran","year":"2026","journal-title":"Mater. Adv."},{"issue":"9","key":"2026100610501847000_cit29","doi-asserted-by":"publisher","first-page":"1408","DOI":"10.1557\/s43578-026-01846-1","article-title":"Enhanced\nEfficiency of Perovskite Solar Cells Utilizing Cs2BiAgI6 Absorber with Optimized Charge Transport Layers Using Simulations","volume":"41","author":"Singh","year":"2026","journal-title":"J. Mater. Res."},{"key":"2026100610501847000_cit30","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1109\/SGC64640.2024.10982730","article-title":"Lead-Free Cs2AgBiI6 Perovskite Solar Cells\nfor Eco-Friendly\nEnergy Solutions: A Thickness-Dependent Performance Analysis","volume-title":"2024 14th Smart Grid Conference (SGC)","author":"Shirazi","year":"2024"},{"key":"2026100610501847000_cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.inoche.2025.114146","article-title":"Modeling and Numerical\nAnalysis of\nFTO\/TiO2\/Cs2AgBiI6\/CBTS\/Au Solar\nCells for Enhanced Photovoltaic Performance","volume":"175","author":"Mustafa","year":"2025","journal-title":"Inorg. Chem. Commun."},{"key":"2026100610501847000_cit32","doi-asserted-by":"publisher","first-page":"34850","DOI":"10.1039\/D2RA06734J","article-title":"Combined DFT, SCAPS-1D,\nand wxAMPS Frameworks for Design\nOptimization of Efficient Cs2AgBiI6-Based Perovskite\nSolar Cells with Different Charge Transport Layers","volume":"12","author":"Hossain","year":"2022","journal-title":"RSC Adv."},{"key":"2026100610501847000_cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2024.108514","article-title":"Investigating the\nPotential of Lead-Free Cs2AgBiI6 and Cs2AgBiBr6 Double Perovskites for Photovoltaic Applications","volume":"38","author":"Ullah","year":"2024","journal-title":"Mater. Today Commun."},{"issue":"7","key":"2026100610501847000_cit34","doi-asserted-by":"publisher","first-page":"1254","DOI":"10.1021\/acs.jpclett.6b00376","article-title":"Lead-Free\nHalide Double Perovskites\nvia Heterovalent Substitution of Noble Metals","volume":"7","author":"Volonakis","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"issue":"7","key":"2026100610501847000_cit35","doi-asserted-by":"publisher","first-page":"2138","DOI":"10.1021\/jacs.5b13294","article-title":"A Bismuth-Halide\nDouble Perovskite with Long Carrier Recombination Lifetime for Photovoltaic\nApplications","volume":"138","author":"Slavney","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"5","key":"2026100610501847000_cit36","doi-asserted-by":"publisher","first-page":"1348","DOI":"10.1021\/acs.chemmater.5b04231","article-title":"Cs2AgBiX6 (X = Cl, Br): New Visible Light Absorbing, Lead-Free Halide\nPerovskite Semiconductors","volume":"28","author":"McClure","year":"2016","journal-title":"Chem. Mater."},{"issue":"5","key":"2026100610501847000_cit37","doi-asserted-by":"publisher","first-page":"3957","DOI":"10.1021\/acs.energyfuels.3c00181","article-title":"Design and Simulation\nof Cs2BiAgI6 Double Perovskite Solar Cells with\nDifferent Electron Transport Layers for Efficiency Enhancement","volume":"37","author":"Hossain","year":"2023","journal-title":"Energy Fuels"},{"issue":"47","key":"2026100610501847000_cit38","doi-asserted-by":"publisher","first-page":"43210","DOI":"10.1021\/acsomega.2c05912","article-title":"Effect of\nVarious Electron and Hole Transport Layers\non the Performance of CsPbI3-Based Perovskite Solar Cells:\nA Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks","volume":"7","author":"Hossain","year":"2022","journal-title":"ACS Omega"},{"issue":"8","key":"2026100610501847000_cit39","doi-asserted-by":"publisher","first-page":"6078","DOI":"10.1021\/acs.energyfuels.3c00035","article-title":"Numerical\nAnalysis in DFT and SCAPS-1D on the Influence of Different Charge\nTransport Layers of CsPbBr3 Perovskite Solar Cells","volume":"37","author":"Hossain","year":"2023","journal-title":"Energy Fuels"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c06922","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/39\/59861\/68667020\/acsomega.6c06922.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/39\/59861\/68667020\/acsomega.6c06922.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T15:09:32Z","timestamp":1791299372000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/39\/59861\/5439372\/Performance-Optimization-of-Lead-Free-Cs2AgBiI6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,26]]},"references-count":39,"journal-issue":{"issue":"39","published-online":{"date-parts":[[2026,9,26]]},"published-print":{"date-parts":[[2026,10,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c06922","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,26]]}}}