Publication date: 21st July 2025
In recent years, chiral materials have garnered significant attention due to their promising applications in optoelectronics, chemical sensing as well as quantum computing [1-3]. The chiral characteristics of both soft materials and inorganic systems offer valuable insights for enhancing their functional integration. Notably, hybrid materials have emerged as a rapidly growing area in materials science, especially in optoelectronics, as they allow fine-tuning of the properties inherent to both soft and inorganic components. Among these, chiral hybrid perovskites have stood out as a particularly compelling class, exhibiting strong circularly polarized emission without the need for costly ferromagnetic materials or extremely low temperatures. Additionally, they demonstrate intriguing chirality-induced spin selectivity (CISS) effects [4]. The chiral source influences specific non-covalent interactions within the scaffold, which in turn modulate the efficiency and expression of chiral properties [5]. Owing to advances in multiscale modeling and simulation, it is now possible to design chiral systems with unprecedented accuracy. In this talk, I will present recent contributions in predicting chiral behavior in chiral hybrid perovskites [6-8] at high pressure conditions. I will introduce novel chiral design strategies that integrate enhanced sampling simulations with time-dependent density functional theory (TD-DFT) calculations derived from computed free-energy landscapes. This approach accounts for various contributions -such as molecular rotations within the chiral framework - that can critically impact the emergence and optimization of chiral properties.
References
[1] J. Crassous, M.J. Fuchter, D. E. Freedman, N. A. Kotov, J. Moon, M.C. Beard, Nat. Rev. Mat. 8(2023) 365.
[2] G. Albano, G. Pescitelli, L. Di Bari, Chem. Rev. 120 (2020) 10145
[3] S. Jiang, N. A. Kotov, Adv. Mater. 35 (2023), 2108431.
[4] H. Lu, C. Xiao, R. Song, T. Li, A. E. Maughan, A. Levin, R. Brunecky, J. J. Berry, D. B. Mitzi, V. Blum and M. C. Beard, J. Am. Chem. Soc. 142 (2020) 13030.
[5] A. Pietropaolo, A. Mattoni, G. Pica, M. Fortino, G.Schifino, G. Grancini Chem 8 (2022) 1231.
[6] M. Fortino, A. Mattoni, A. Pietropaolo, J. Mater. Chem. C 11 (2023) 9135.
[7] M. Fortino, A. Mattoni, A. Pietropaolo, J. Phys. Mater. 7 (2024) 045009.
[8] M. Fortino, G. Schifino, M. Salvalaglio, A. Pietropaolo, Nanoscale 17 (2025) 5823.
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