Finite-Temperature Charge Transport in Dynamically Disordered Halide Perovskites
David Egger a
a Physics Department, TUM School of Natural Sciences, Technical University of Munich, Germany
Proceedings of MATSUS Fall 2026 Conference (MATSUSFall26)
B1 Fundamentals and Emerging Phenomena in Halide Perovskites
Palma, Spain, 2026 October 26th - 30th
Organizers: Sascha Feldmann, Paulina Plochocka and Alexander Urban
Invited Speaker, David Egger, presentation 316
Publication date: 22nd July 2026

Charge-carrier transport in halide perovskites is often interpreted using quantities derived from an average crystal structure. Yet their atomic lattices are continuously fluctuating in a way that cannot be straightforwardly captured as a perturbation of the average crystal structures. This prompts many intriguing questions of how these emerging structural fluctuations modify the electronic states through which carriers move. I will present recent work in which we develop a new method that combines molecular dynamics with electronic-structure calculations and a Kubo treatment of the optical conductivity. Our approach makes it possible to follow the current response across a wide range of physical regimes in materials. At the same time, using machine-learnign techniques it retains first-principles accuracy while transgressing the limiting boundaries of traditional models of electronic transport and first-principles theories used therein. Using our method, I will show intriguing spectral signatures of halide perovskites and discuss what these features imply for the interpretation of mobility and the limits of conventional band-transport models.

 

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