Charge Localization in Halide Perovskites: Polarons, Bipolarons, and Self-Trapped Excitons
Julia Wiktor a
a Department of Physics, Chalmers University of Technology, Sweden, Department of Physics, Gothenburg, Sweden
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Photophysics of metal halide perovskites: from fundamentals to emerging applications - #PeroLight
Sevilla, Spain, 2025 March 3rd - 7th
Organizers: Ivan Scheblykin and Yana Vaynzof
Invited Speaker, Julia Wiktor, presentation 062
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.

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