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oai:figshare.com:article/34047282 2026-10-01T17:13:22Z category_1 category_4 category_915 category_7 category_15 category_21 category_873 category_502 category_45 category_734 category_128 category_132 portal_63 item_type_6 month_year_10_2026

Narrowband Emitting Tin Dion–Jacobson Perovskites through Systematic Spacer Cation Design to Suppress Metal Lone-Pair Anisotropy Kristel M. Forlano (17061348) Jiahao Xie (11710640) Christopher T. Triggs (25157562) Jalianet Román-Matías (18770821) Daniel D. Kohler (1838230) Francesca Canestra (25157565) Cristina Femoni (1692355) David P. Lafayette (8703384) Ilia A. Guzei (1296237) Daniele Cortecchia (1356645) John C. Wright (1288950) Yanfa Yan (1281642) Song Jin (642035) Biophysics Biochemistry Physical Sciences not elsewhere classified Medicine Neuroscience Biotechnology Chemical Sciences not elsewhere classified Astronomical and Space Sciences not elsewhere classified Sociology Biological Sciences not elsewhere classified Hematology Infectious Diseases suppressed vibronic broadening principles calculations together hindered mechanistic understanding electronic criteria guide symmetric spacer cations suppress metal lone pb perovskites alone lone pair expression performance optoelectronic applications state structural reorganization favorable pl characteristics symmetric pl share pair anisotropy two structural motif defined narrow pl emission 4 </ sub 2 +</ sup sn dj perovskites symmetric pl pair anisotropy tin perovskites minimal metal optoelectronic properties reduced anisotropy pl peaks work introduces sn analogues smaller excited rational design promising lead phases reported limited number future high frequently broad free semiconductors excellent stability centering distortion asymmetric photoluminescence Two-dimensional (2D) Dion-Jacobson (DJ) tin perovskites are promising lead-free semiconductors, yet the limited number of phases reported and their frequently broad and asymmetric photoluminescence (PL) have hindered mechanistic understanding and rational design of their optoelectronic properties. Here, we systematically study 13 DJ Pb/Sn iodide perovskite pairs with identical diammonium spacer cations, including four newly synthesized Sn phases, to seek structure–property trends. We show that narrow and symmetric PL of Pb perovskites alone does not predict similarly favorable emission from Sn analogues. Instead, Sn DJ perovskites with narrow and symmetric PL share a structural motif defined by crystallographically equivalent perovskite pockets and minimal metal off-centering distortion, which can be achieved by symmetric spacer cations. First-principles calculations together with symbolic regression quantitatively connect this motif to reduced anisotropy of the Sn²⁺ lone pair expression and smaller excited-state structural reorganization, consistent with suppressed vibronic broadening of PL peaks. These structural and electronic criteria guide the identification and synthesis of (4F-PDMA)SnI₄ (4F-PDMA = 2,3,5,6-tetrafluoro-1,4-phenylenedimethanammonium) that exhibits anticipated structural features, favorable PL characteristics, and excellent stability. This work introduces a rational spacer cation design strategy to suppress metal lone-pair anisotropy and achieve tin DJ perovskites with narrow PL emission for future high-performance optoelectronic applications. 2026-10-01T00:00:00Z Text Journal contribution 10.1021/jacs.6c11969.s002 https://figshare.com/articles/journal_contribution/Narrowband_Emitting_Tin_Dion_Jacobson_Perovskites_through_Systematic_Spacer_Cation_Design_to_Suppress_Metal_Lone-Pair_Anisotropy/34047282 CC BY-NC 4.0