{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T18:32:34Z","timestamp":1792002754638,"version":"4.4.0"},"reference-count":132,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T00:00:00Z","timestamp":1761782400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000923","name":"Australian Research Council","doi-asserted-by":"crossref","award":["DP200101353"],"award-info":[{"award-number":["DP200101353"]}],"id":[{"id":"10.13039\/501100000923","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>All-inorganic halide perovskites have attracted significant interest in photodetector applications due to their remarkable photoresponse properties. However, the toxicity and instability of lead-based perovskites hinder their commercialization. In this work, we propose cubic Ba3SbI3 as a promising, environmentally friendly, lead-free material for next-generation photodetector applications. Ba3SbI3 shows good light absorption, low effective masses, and favorable elemental abundance and cost, making it a promising candidate compound for device applications. Its structural, mechanical, electronic, and optical properties were systematically investigated using density functional theory (DFT) with the Perdew\u2013Burke\u2013Ernzerhof (PBE) and hybrid HSE06 functionals. The material was found to be dynamically and mechanically stable, with a direct bandgap of 0.78 eV (PBE) and 1.602 eV (HSE06). Photodetector performance was then simulated in an Al\/FTO\/In2S3\/Ba3SbI3\/Sb2S3\/Ni configuration using SCAPS-1D. To optimize device efficiency, the width, dopant level, and bulk concentration for each layer of the gadgets were systematically modified, while the effects of interface defects, operating temperature, and series and shunt resistances were also evaluated. The optimized device achieved an open-circuit voltage (Voc) of 1.047 V, short-circuit current density (Jsc) of 31.65 mA\/cm2, responsivity of 0.605 A W\u22121, and detectivity of 1.05 \u00d7 1017 Jones. In contrast, in the absence of the Sb2S3 layer, the performance was reduced to a Voc of 0.83 V, Jsc of 26.8 mA\/cm2, responsivity of 0.51 A W\u22121, and detectivity of 1.5 \u00d7 1015 Jones. These results highlight Ba3SbI3 as a promising platform for high-performance, cost-effective, and environmentally benign photodetectors.<\/jats:p>","DOI":"10.3390\/nano15211656","type":"journal-article","created":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T02:48:28Z","timestamp":1761878908000},"page":"1656","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba3SbI3: Insights from DFT and SCAPS-1D"],"prefix":"10.3390","volume":"15","author":[{"given":"Salah","family":"Abdo","sequence":"first","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6645-7666","authenticated-orcid":false,"given":"Ambali Alade","family":"Odebowale","sequence":"additional","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0967-4103","authenticated-orcid":false,"given":"Amer","family":"Abdulghani","sequence":"additional","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9857-7507","authenticated-orcid":false,"given":"Khalil","family":"As\u2019ham","sequence":"additional","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-8503-2855","authenticated-orcid":false,"given":"Yacine","family":"Djalab","sequence":"additional","affiliation":[{"name":"Physico-Chemistry of Materials and Environment Laboratory, Physics Department, Ziane Achour University of Djelfa, Djelfa BP 3117, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nicholas","family":"Kanizaj","sequence":"additional","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9607-6621","authenticated-orcid":false,"given":"Andrey E.","family":"Miroshnichenko","sequence":"additional","affiliation":[{"name":"School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,10,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"13889","DOI":"10.1007\/s10853-023-08876-8","article-title":"A review on the role of nanotechnology in the development of near-infrared photodetectors: Materials, performance metrics, and potential applications","volume":"58","author":"Gundepudi","year":"2023","journal-title":"J. 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