Light-driven processes in nanoscale materials and interfaces are key to photovoltaic and photo-catalytic applications. They require understanding of dynamical response of novel materials on atomic and nanometer scales. Our non-adiabatic molecular dynamics techniques, implemented within time-dependent density functional theory, allow us to model such non-equilibrium response in real time. The talk will focus on photo-initiated charge and energy transfer in several classes of nanoscale materials. Examples include TiO2 sensitized with semiconducting and metallic quantum dots, graphene and perovskites, interfaces between carbon nanotubes, conjugated polymers and quantum dots, mixtures of C60 with inorganic particles, etc. Photo-induced charge separation and recombination in these materials creates many challenges due to stark differences between molecular and periodic, and organic and inorganic subsystems. Our simulations provide a unifying description of quantum dynamics on the nanoscale, characterize the rates and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems for solar energy harvesting and utilization.<br/>

Excitation dynamics in nanoscale materials for solar energy harvesting: Time-domain ab initio studies

253rd National Meeting (2017)

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