ArticleChemphyschem : a European journal of chemical physics and physical chemistry2025
Computational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Computational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
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5 authors.
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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 octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA)
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