Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO23)
DOI: https://doi.org/10.29363/nanoge.nipho.2023.017
Publication date: 3rd April 2023
In recent years, photoactive chiral materials are attracting considerable interest owing to relevant applications in optoelectronics as well as high resolute diagnostics [1]. A recent interesting class of luminescent chiral materials is represented by chiral hybrid perovskites [2], since they are showing prominent circularly polarized emissions without any need of expensive ferromagnets or extremely low temperatures [3-5]. Indeed, the chiral source impacts specific non-covalent interactions occurring within the chiral scaffold, which in turn affect the efficiency of the chiral emissions [6]. Modern multiscale modeling and simulations nowadays have an unprecedented level of accuracy, enabling an efficient chiral design of luminescent materials. We herein present recent theoretical contributions aiming at understanding the fundamentals of the chiral transfer generating in tin and lead chiral hybrid perovskites. The most impacting factors influencing their CD signals were explored through ab-initio molecular dynamics simulations and analysis of the density of electronic states (DOSs) showing that the relevant chiroptical features are associated to a chirality transfer event driven by a metal-ligand overlap of electronic levels.
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