Proceedings of September Meeting 2016 (NFM16)
Publication date: 14th June 2016
Photo-induced processes play key roles in photovoltaic and photo-catalytic applications of numerous novel nanoscale materials. They require understanding of the material’s dynamical response to the photo-excitation 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 organic molecules, water, semiconductor quantum dots, graphene and perovskites, a GaN/water interface, carbon nanotube bundles, mixtures of C60 with inorganic particles, etc. Photo-induced charge and energy transfer, energy losses and charge recombination create many challenges due to large differences between molecular and periodic, and organic and inorganic matter. 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 utilization.