Engineering Carrier Dynamics in Halide Perovskites by Dynamical Lattice Distortion.

ABSTRACT: The electronic structure of halide perovskites is central to their carrier dynamics, enabling the excellent optoelectronic performance. However, the experimentally resolved transient absorption spectra exhibit large discrepancies from the commonly computed electronic structure by density functional theory. Using pseudocubic CsPbI₃ as a prototype example, here, it is unveiled with both ab initio molecular dynamics simulations and transmission electron microscopy that there exists pronounced dynamical lattice distortion in the form of disordered instantaneous octahedral tilting. Rigorous first-principles calculations reveal that the lattice distortion substantially alters the electronic band structure through renormalizing the band dispersions and the interband transition energies

SUBMITTER: Zhao BQ 

PROVIDER: S-EPMC10667814 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature