Quantifying polaronic effects on charge-carrier scattering and mobility in lead--halide perovskites

• Published in: arXiv.org
• Main Authors: Wolf, Matthew J, Irvine, Lewis A D, Walker, Alison B
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 02.03.2020
• Subjects: Boltzmann transport equation; Computer simulation; Crystal lattices; Current carriers; Distribution functions; Electrons; Hypotheses; Mathematical analysis; Monte Carlo simulation; Perovskites; Physics - Computational Physics; Physics - Materials Science; Polarons; Scattering
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.2003.00968

The formation of polarons due to the interaction between charge carriers and the crystal lattice has been proposed to have wide-ranging effects on charge carrier dynamics in lead--halide perovskites (LHPs). The hypothesis underlying many of those proposals is that charge carriers are "protected" from scattering by their incorporation into polarons. We test that hypothesis by deriving expressions for the rates of scattering of polarons by polar-optical and acoustic phonons, and ionised impurities, which we compute for electrons in the LHPs MAPbI\(_{3}\) , MAPbBr\(_{3}\) and CsPbI\(_{3}\). We then use the ensemble Monte Carlo method to compute electron-polaron distribution functions which satisfy a Boltzmann equation incorporating the same three scattering mechanisms. By carrying out analogous calculations for band electrons and comparing their results to those for polarons, we conclude that polaron formation impacts charge-carrier scattering rates and mobilities to a limited degree in LHPs, contrary to claims in the recent literature.