Solar energy applications require understanding of dynamical response of novel materials on nanometer scale. Our state-of-the-art non-adiabatic molecular dynamics techniques, implemented within time-dependent density functional theory, allow us to model such response at the atomistic level and in real time. The talk will focus on photo-initiated charge transfer at a variety of interfaces involving organic and inorganic nanoscale materials. Examples include TiO2 sensitized with organic molecules, water, semiconductor quantum dots and graphene, GaN/water interface, carbon nanotube bundles, mixtures of C60 with inorganic particles, etc. Photoinduced charge separation across such interfaces creates many challenges due to stark differences between molecular and periodic, and organic and inorganic systems. Our simulations provide a unifying description of quantum dynamics on nanoscale, characterize the rates and branching ratios of competing processes, resolve highly debated issues, and generate theoretical guidelines for development of novel systems for energy harvesting.

Photoinduced charge separation at nanoscale interfaces: Time-domain ab initio simulations

248th National Meeting (2014)

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