Quantum Dynamics of Charge Carriers in Metal Halide Perovskites and Other Solar Materials
Oleg Prezhdo a
a University of Southern California, Department of Chemistry, Los Angeles, CA 90089, USA
Proceedings of Device Physics Characterization and Interpretation in Perovskite and Organic Materials (DEPERO)
València, Spain, 2023 October 3rd - 5th
Organizers: Sandheep Ravishankar, Juan Bisquert and Evelyne Knapp
Invited Speaker, Oleg Prezhdo, presentation 027
Publication date: 14th September 2023

Excited state dynamics play key roles in numerous molecular and nanoscale materials designed for energy conversion. Controlling these far-from-equilibrium processes and steering them in desired directions require understanding of material’s dynamical response on the nanometer scale and with fine time resolution. We couple real-time time-dependent density functional theory for the evolution of electrons with non-adiabatic molecular dynamics for atomic motions to model such non-equilibrium response in the time-domain and at the atomistic level. The talk will introduce the simulation methodology [1] and discuss several exciting applications among the broad variety of systems and processes studied in our group [2,3], including metal halide perovskites, transition metal dichalcogenides, semiconducting and metallic quantum dots, metallic and semiconducting films, polymers, molecular crystals, graphene, carbon nanotubes, etc. Photo-induced charge and energy transfer, plasmonic excitations, Auger-type processes, energy losses and charge recombination create many challenges due to qualitative differences between molecular and periodic, and organic and inorganic matter. Our simulations provide a unifying description of quantum dynamics on the nanoscale, characterize the timescales and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems.

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