Publication date: 17th July 2025
Charge localization, manifesting as polarons or self-trapped excitons (STEs), is a key phenomenon that strongly influences the optoelectronic and catalytic properties of functional materials. It can affect processes such as charge transport, recombination, light emission, and surface reactivity. As such, it is important to understand in materials with applications such as photovoltaics or photocatalysis. In this talk, I will discuss how localized charges can be modeled in a predictive way, highlighting methodological challenges such as self-interaction errors, the identification of stable localization modes in structurally and chemically complex materials, and the treatment of finite-temperature effects. I will present examples from halide perovskites and oxide photocatalysts, focusing on the stability of localized states and their effect of device performance. In perovskites, strong charge-lattice coupling leads to diverse localization behavior, including single and double polarons, and STEs, that can modulate photoluminescence and charge transport. In oxides, charge localization can influence catalytic activity and water splitting efficiency through its effect on surface reactions and charge separation.
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