Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO25)
Publication date: 24th April 2025
In recent years, hybrid organic–inorganic perovskites (HOIPs) have gained significant attention due to their ease of fabrication and superior performance in photovoltaic devices compared to traditional silicon-based technologies. [1,2] Beyond photovoltaics, HOIPs have also shown promise in optoelectronic applications, such as OLED displays and LED-based switches, highlighting their versatility as functional materials.
Among HOIPs, chiral variants are emerging as a particularly intriguing subclass owing to their unique chiroptical properties. Chirality is introduced through the incorporation of chiral organic cations into the perovskite lattice, resulting in asymmetry both in the crystal structure and the metal-halide coordination environment—features that give rise to phenomena such as circular dichroism (CD). [3-6] Despite growing interest, the relationship between chiral structural motifs and their optical signatures remains only partially understood. In this work, we investigate the circular dichroism of a two-dimensional chiral tin-based hybrid perovskite, (MBA)₂SnI₄, which has recently exhibited strong CD signals with distinct excitonic splitting in the 300–500 nm range. [7,8] To understand the role of chiral composition, we designed five different models with varying R/S ratios of methylbenzylammonium (MBA) ligands.
To probe how chirality modulates excitonic features, we performed ab initio molecular dynamics (AIMD) simulations followed by time-dependent density functional theory (TD-DFT) calculations at the HSE06/LANL2DZ level for the simulation of the CD spectra.
Our results offer molecular-level insights into the excitonic behaviour and chiroptical responses of chiral tin-based perovskites, shedding light on how specific enantiomeric ratios can enhance optical activity.
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