ArticleThe journal of physical chemistry letters2023
Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 17 citations in OpenAlex.
- Excitonic Structure and Dynamics in Two-Dimensional Halide Perovskites.Nano letters · 2026Article
- Chirality transfer from chiral perovskite to molecular dopants via charge transfer states.Nature communications · 2026Article
- Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.Chemical reviews · 2025Review
- Chirality-Regulated Spin-Polarization of Perovskite Nanoplates for Photocatalytic COJournal of the American Chemical Society · 2025Article
- Strain-Induced Interlayer Interactions under Hydrostatic Pressure Can Boost Circularly Polarized Luminescence in Chiral Hybrid Halide Perovskites.The journal of physical chemistry letters · 2025Article
- Chiral Phonons in 2D Halide Perovskites.Nano letters · 2025Article
- Deciphering the electronic and structural origin of chiroptical activity of chiral 2D perovskites.Chemical science · 2024Article
- Temperature-Dependent Chirality in Halide Perovskites.The journal of physical chemistry letters · 2024Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Chiral metal halide perovskites have emerged as promising optoelectronic materials for the emission and detection of circularly polarized visible light. Despite chirality being realized by adding chiral organic cations or ligands, the chiroptical activity originates from the metal halide framework. The mechanism is not well understood, as an overarching modeling framework is lacking. Capturing chirality requires going beyond electric dipole transitions, which is the common approximation in condensed matter calculations. We present a density functional theory (DFT) parametrized tight-binding (TB) model, which allows us to calculate optical properties including circular dichroism (CD) at low computational cost. Comparing Pb-based chiral perovskites with different organic cations and halide anions, we find that the structural helicity within the metal halide layers determines the size of the CD. Our results mark an important step in understanding the complex correlations of structural, electronic, and optical properties of chiral perovskites and provide a useful tool to predict new compounds with desired properties for novel optoelectronic applications.
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Registered trials
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