Computational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.

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

SUBMITTER: Masud MM 

PROVIDER: S-EPMC12710165 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature