Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.433
Publication date: 16th December 2024
Hybrid organic–inorganic perovskites have emerged as exceptional materials for optoelectronic and energy conversion devices[1]. Recently, chiral hybrid perovskites, which incorporate chiral organic ligands into the inorganic framework, have attracted increasing attention as promising chiroptoelectronic systems with potential applications in optoelectronics, spintronics, and beyond [2]. The chirality and associated chiroptical responses in these materials are attributed to a chiral bias originating from the chiral organic ligands, which propagates through the inorganic framework, influencing the geometry of the entire hybrid perovskite structure [3].
Modern multiscale modeling and simulation techniques have now reached unprecedented levels of accuracy, enabling the efficient design of chiral materials and the precise optimization of their chiroptical properties. In this discussion, I will present simulation workflows developed over the years to predict the circular dichroism (CD) and circularly polarized luminescence (CPL) of soft [5]and hybrid materials [6].
Enhanced sampling simulations, particularly through parallel bias metadynamics, in conjunction with ab-initio molecular dynamics (AIMD) based on density functional theory (DFT) methods and their time-dependent extensions, were employed to investigate the structure, dynamics, and chiroptical spectra, with a focus on CD and CPL.
This simulation strategy enables the prediction of how non-covalent interactions in excited states drive the generation of CPL spectra and the associated dissymmetry factors.
References
[1] Grancini, Nazeeruddin. Nat. Rev. Mater. 4, 4-22.
[2] Pietropaolo, Mattoni, Pica, Fortino, Schifino, Grancini. Chem 8: 2022, 1231.
[3] Long, Sabatini, Saidaminov, Lakhwani, Rasmita, Liu, Sargent, Gao. Nat. Rev. Mater. 2020 5 423.
[4] Albano, Pescitelli, Di Bari. Chem. Rev. 120: 2020, 10145.
[5] Wu, Pietropaolo, Fortino, Shimoda, Maeda, Nishimura, Bando, Naga, Nakano. Angew. Chem. Int. Ed. 61: 2022, e202210556.
[6] Fortino, Mattoni, Pietropaolo. J. Mater. Chem. C 11: 2023, 9135.
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