Publication date: 22nd July 2026
The optoelectronic and excitonic properties of halide perovskites are intimately linked to their structural flexibility, from static disorder and structural heterogeneity to temperature-driven dynamic disorder. In this talk, I will discuss our work using many-body perturbation theory (GW+BSE) to unravel how these structural degrees of freedom govern excited-state phenomena across the halide perovskite family, from layered two-dimensional systems to three-dimensional bulk compounds. We show how static disorder, structural heterogeneity and exciton-phonon coupling affect the fine structure of excitons, and how dynamic disorder renormalizes band gaps and exciton binding energies with temperature, captured by combining molecular dynamics with GW+BSE calculations on thermally sampled configurations. Throughout, I connect our calculations directly to experimental observations and discuss the methodological challenges of capturing these effects from first principles. Finally, I will present preliminary results on a new methodological direction: excited-state forces, a key ingredient for accessing excited-state structural relaxation and dynamics directly from many-body perturbation theory. Together, these results illustrate that static and dynamic disorder play a decisive role in the excited-state landscape of halide perovskites, with direct consequences for their use in optoelectronic devices.
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