Fundamentals of chiral low-dimensional perovskites from simulation workflows
Adriana Pietropaolo a
a University of Catanzaro, Viale Europa, Catanzaro, Italy
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
#Chiral24 - Chiral Nanomaterials: Synthesis, Structure, and Properties
Barcelona, Spain, 2024 March 4th - 8th
Organizers: Dmitry Baranov and Sandrine Ithurria
Invited Speaker, Adriana Pietropaolo, presentation 002
DOI: https://doi.org/10.29363/nanoge.matsus.2024.002
Publication date: 18th December 2023

In recent years, photoactive chiral materials are attracting considerable interest owing to relevant applications in optoelectronics as well as high resolution imaging [1]. In these regards, hybrid materials are skyrocketing the field of material science for optoelectronics because they can tune the properties of soft and inorganic assemblies [2]. A recent interesting class of luminescent chiral materials is represented by chiral hybrid perovskites, since they are showing prominent circularly polarized emissions without any need of expensive ferromagnets or extremely low temperatures [3]. Indeed, the chiral source impacts specific non-covalent interactions occurring within the chiral scaffold, which in turn affect the efficiency of the chiral emissions [4]. Modern multiscale modeling and simulations nowadays have an unprecedented level of accuracy, enabling an efficient chiral design of luminescent materials. The chiral design concepts of low-dimensional perovskites herein discussed are based on enhanced sampling simulations and TD-DFT calculations [5] from the predicted free-energy basins. This simulation strategy enables to consider a variety of contributions including molecular rotations within the chiral framework, that may affect the generated chiroptical properties.

 

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