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Herein, we explore the impact of alternative inorganic lattice BX\u2010based compositions (B=Ge or Sn, X=Br or I) on the energy gap and stability. Our investigation encompasses BA<jats:sub>2<\/jats:sub>Ma<jats:sub><jats:italic>n<\/jats:italic>\u20101<\/jats:sub>B<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub>X<jats:sub>3<jats:italic>n<\/jats:italic>+1<\/jats:sub> 2D Ruddlesden\u2010Popper perovskites (for <jats:italic>n<\/jats:italic>=1\u20135 layers) and 3D bulk (MA)BX<jats:sub>3<\/jats:sub> systems, employing first\u2010principles calculations with spin\u2010orbit coupling (SOC), DFT\u20101\/2 quasiparticle, and D3 dispersion corrections. The study unveils how atoms with smaller ionic radii induce anisotropic internal and external distortions within the inorganic and organic lattices. Introducing the spacers in the low\u2010layer regime reduces local distortions but widens band gaps. Our calculation protocol provides deeper insights into the physics and chemistry underlying 2D perovskite materials, paving the way for optimizing environmentally friendly alternatives that can efficiently replace with sustainable materials.<\/jats:p>","DOI":"10.1002\/cphc.202400118","type":"journal-article","created":{"date-parts":[[2024,5,14]],"date-time":"2024-05-14T04:40:48Z","timestamp":1715661648000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Tuning Electronic and Structural Properties of Lead\u2010Free Metal Halide Perovskites: A Comparative Study of 2D Ruddlesden\u2010Popper and 3D Compositions"],"prefix":"10.1002","volume":"25","author":[{"given":"J. F.","family":"Dalmedico","sequence":"first","affiliation":[{"name":"Department of Physics Federal University of Pelotas  PO Box 354 Pelotas RS, 96010\u2013900 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"D. 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