Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach.

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 a

SUBMITTER: Apergi S 

PROVIDER: S-EPMC10758117 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature