Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.062
Publication date: 16th December 2024
Metal halide perovskites have attracted remarkable interest as promising materials for optoelectronic applications. A key factor underpinning their performance is the behavior of photogenerated excess charges. These highly polarizable materials exhibit strong charge-lattice interactions, which can result in diverse forms of charge localization, including polarons, bipolarons, and self-trapped excitons (STEs). Such localized states play an important role in defining the optoelectronic properties of perovskites, influencing charge transport, recombination, and light emission. In this talk, I will present a series of studies that investigate the formation, stability, and dynamics of these charge-localized states, employing advanced computational approaches such as non-empirical hybrid functionals and time-dependent density functional theory. I will discuss examples from single lead- and tin-based perovskites as well as double halide perovskites. By connecting computational predictions with experimental findings, I will illustrate how polarons, bipolarons, and STEs manifest in halide perovskites and their implications for optoelectronic and photonic properties.