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Using density functional theory (DFT) with GGA\u2010PBE and mGGA\u2010rSCAN functionals, we analyzed the structural, electronic, optical, mechanical, phonon, population, and thermoelectric properties of these compounds. All Z<jats:sub>3<\/jats:sub>BrO materials exhibit direct band gaps and strong optical absorption in the visible\u2013UV spectrum. Mechanical and phonon analyses confirm their dynamic and elastic stability, with K<jats:sub>3<\/jats:sub>BrO showing superior mechanical robustness and Fr<jats:sub>3<\/jats:sub>BrO demonstrating the highest Debye temperature. SCAPS\u20101D simulations were conducted on heterostructures incorporating K<jats:sub>3<\/jats:sub>BrO, Rb<jats:sub>3<\/jats:sub>BrO, and Cs<jats:sub>3<\/jats:sub>BrO as absorber layers. The results revealed PCEs of 23.26% for K<jats:sub>3<\/jats:sub>BrO, 25.58% for Rb<jats:sub>3<\/jats:sub>BrO, and 26.43% for Cs<jats:sub>3<\/jats:sub>BrO, highlighting the tunability and performance potential of these materials. Fr<jats:sub>3<\/jats:sub>BrO, while excluded from device simulation due to its near\u2010metallic nature, exhibited promising optical and thermal features. These findings establish Z<jats:sub>3<\/jats:sub>BrO anti\u2010perovskites as promising, lead\u2010free absorber materials for high\u2010performance and sustainable solar energy technologies.<\/jats:p>","DOI":"10.1002\/jcc.70221","type":"journal-article","created":{"date-parts":[[2025,9,11]],"date-time":"2025-09-11T06:41:33Z","timestamp":1757572893000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Comprehensive <scp>DFT<\/scp> and <scp>SCAPS<\/scp>\u2010<scp>1D<\/scp> Study of Structural, Electronic, Optical, Mechanical, Phonon, Thermoelectric, and Photovoltaic Properties of Lead\u2010Free <scp>Z<sub>3<\/sub>BrO<\/scp> (Z\u2009=\u2009K, Rb, Cs, and Fr) Anti\u2010Perovskites"],"prefix":"10.1002","volume":"46","author":[{"given":"Rifat","family":"Rafiu","sequence":"first","affiliation":[{"name":"Department of Material Science and Engineering Khulna University of Engineering &amp; Technology (KUET)  Khulna Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. 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