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.
