Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO26)
Publication date: 22nd April 2026
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] also 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] Crassous, J.; Fuchter, M.J.; Freedman, D. E.; Kotov N. A.; Moon, J.; Beard, M.C. Nat. Rev. Mat., 2023, 8, 365-371.
[2] Albano, G; Pescitelli, G.; Di Bari, L. Chem. Rev., 2020, 120, 10145-10243.
[3] Jiang, S.; Kotov, N. A. Adv. Mater. 2023, 35, 2108431.
[4] Lu, H.; Xiao, C.; Song, R.; Li, T.; Maughan, A. E.; Levin, A.; Brunecky, R.; Berry, J. J.; Mitzi, D. B. ; Blum, M. C. Beard, J. Am. Chem. Soc., 2020, 142, 13030-13040.
[5] Pietropaolo, A. ; Mattoni, A. ; Pica, G.; Fortino, M.; Schifino, G.; Grancini, G.Chem, 2022, 8, 1231-1253.
[6] Fortino, M.; Mattoni, A.; Pietropaolo, A.; J. Mater. Chem. C, 2023, 11, 9135-9143.
[7] Fortino, M.; Schifino, G.; Salvalaglio, M.; Pietropaolo, A. Nanoscale, 2025, 17, 5823.
[8] Fortino,M.; Mattoni, A.; Feldmann, S.; Pietropaolo, A. J. Phys. Chem. Lett. 2025, 16, 10234-10239.
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