Publication date: 21st July 2025
Incorporating chiral ligands into a perovskite structure induces overall chirality, enabling unique properties such as interaction with circularly polarized light [1] and chiral-induced spin selectivity [2]. We investigate the transfer of chirality from chiral organic ligands to the inorganic framework in 2D chiral perovskites with different metal cations, i.e. MBA₂SnI₄ and MBA₂PbI₄. Using structural descriptors, we analyze how the presence of chiral ligands distorts the inorganic layers and how these distortions relate to the overall structural chirality.
By comparing the Sn- and Pb-based perovskites, we find that chirality transfer manifests differently in the two systems [3-4]: it is more pronounced in the asymmetry of Sn–I bonds, while in the Pb structures, it is more evident in the asymmetry of I–Pb-I bond angles. These differences are attributed to the distinct assembly of the chiral cations and the stereochemical differences between Sn and Pb.
Furthermore, we explore the temperature dependence of chirality using molecular dynamics simulations with machine-learned force fields. Our results show that structural chirality decreases with increasing temperature, negating the low-temperature structural differences. This is consistent with previous findings that attribute this loss to the reorientation of the ammonium group that links the ligand to the framework [3].
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