Excited state dynamics play key roles in numerous molecular and nanoscale materials designed for photovoltaics and photo-catalysis. 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 explain the simulation methodology and will discuss several exciting applications among the broad variety of systems and processes studied in our group, 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.

Ab initio quantum dynamics of solar energy materials

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.