Recent advances of computational simulation on polarons in organic-inorganic hybrid perovskites

Abstract

Organic-inorganic hybrid perovskites are prized for their exceptional properties and ease of use, finding applications in high-efficiency, cost-effective solar cells. Hybrid perovskite materials, belonging to the perovskite family, possess unique crystallographic and electronic structures that benefit from versatile phase transitions and component modifications. The crystal structure and electronic characteristics of perovskites facilitate the generation of polarons, which are quasiparticles that readily form in organic-inorganic hybrid perovskites due to the coupling of excess electrons or holes to ionic vibrations and play a pivotal role in shaping the electronic properties. This review delves into the polarons within organic-inorganic hybrid perovskites, in which the formation and interaction of polarons within the crystal lattice and their profound impact on material properties. Computational simulations offer insights into polaron characteristics, such as phonon density of states, carrier-phonon coupling, and polaron dynamics. Therefore, it is of vital importance to make clear the fundamental properties focusing on polarons in perovskite, since a comprehensive understanding of them would significantly facilitate the enhancement of the electronic and optoelectronic characteristics, and eventually contribute to the release of their full potential in real-world applications