{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Masud MM"],"funding":["National Nuclear Security Administration","National Energy Research Scientific Computing Center","Office of Science","National Science Foundation"],"pagination":["e202500423"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12710165"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["26(24)"],"pubmed_abstract":["A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedra"],"journal":["Chemphyschem : a European journal of chemical physics and physical chemistry"],"pubmed_title":["Computational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties."],"pmcid":["PMC12710165"],"funding_grant_id":["DE-NA0003984","DMR-2204466","DE-AC02-05CH11231","FES-ERCAP0028527","FES-ERCAP0031276"],"pubmed_authors":["Masud MM","Viera J","Ma B","Strubbe DA","Ben-Akacha A"],"additional_accession":[]},"is_claimable":false,"name":"Computational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.","description":"A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedra","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Dec","modification":"2026-05-26T20:02:14.866Z","creation":"2026-05-25T03:12:03.328Z"},"accession":"S-EPMC12710165","cross_references":{"pubmed":["41144652"],"doi":["10.1002/cphc.202500423"]}}