Abstract

Metal halide perovskites have attracted remarkable interest as promising materials for optoelectronic applications. These materials are very soft which affects both their local structure at room temperature as well as the properties of excess charges. In this talk I will first focus on how the dynamical structure of halide perovskites affects their fundamental properties and the way we interpret experimental measurements done for these materials. Then, I will talk about how the softness of perovskites can lead to charge localization via polaron formation. I will discuss different types of polaronic states that have been predicted computationally in lead and tin based halide perovskites and how they can affect the properties of these materials. From a modeling perspective, I will also show how various effects, such as self-interaction, spin-orbit coupling and temperature affect the computed properties of the polaronic states.