Publication date: 21st July 2025
Hybrid organic–inorganic perovskites (HOIPs) have rapidly become very promising materials in optoelectronics, especially for use in photovoltaic devices such as solar cells. These materials typically consist of an inorganic framework—often made of metal halides—combined with an organic cation, which introduces structural flexibility and plays a key role in shaping the material’s overall properties. Within this broader class, chiral halide perovskites have recently attracted growing interest due to their unique optical and electronic characteristics. Chirality in these systems originates from the incorporation of chiral organic molecules into the perovskite lattice, which induces asymmetry in the crystal structure, particularly affecting the metal-halide coordination environment.[1,2] In this study, we present a computational workflow based on Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to explore the origin of chirality transfer and its impact on the structural and optical properties of two-dimensional chiral perovskites.[3] Specifically, we investigate the chiroptical response of lead- and tin-based systems: (R-/S-MBA⁺)₂PbI₄ and (R-/S-MBA⁺)₂SnI₄.[4,5] Circular Dichroism (CD) spectra are analyzed in conjunction with ab initio molecular dynamics and electronic density of states (DOS) calculations to identify the key factors influencing their chiroptical features. Our results show that these features are linked to a chirality transfer mechanism driven by the electronic level overlap between metal centers and ligands. This effect is particularly pronounced in tin-based chiral perovskites, which exhibit stronger excitonic coupling. The role played by asymmetric non-covalent interactions in inducing distortions within the metal–halide bonds will be discussed, highlighting their influence on the material’s chiroptical activity.[6] Furthermore, the thermodynamic and kinetic aspects of the early stages of chiral formation will also be presented, offering insights into the nucleation pathways and structural evolution of these complex systems.[7]
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