Publication date: 22nd July 2026
Understanding the fundamental properties of halide perovskites requires a microscopic description of structural dynamics and excess-charge behavior at the local scale. Building a unified microscopic picture is still challenging because structural dynamics and the behavior of excess charges vary strongly with chemistry, phase, dimensionality, and local environment. In this talk, I will present examples from our recent work on the role of local structural dynamics in phase behavior, vibrational response, and charge localization. I will first discuss the local structural response of FAPbI₃ surfaces to molecular adsorbates. Surface templating has been proposed experimentally as a route to stabilize selected perovskite phases, and we use atomistic simulations to test this picture at the local scale. I will then show how machine-learned interatomic potentials can be used to connect structural dynamics across different perovskite chemistries with infrared and Raman spectra. Finally, I will discuss charge localization in lead-free halide perovskites, focusing on how chemistry and dimensionality affect the stability of localized charges and the associated lattice distortions.
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