Excited state dynamics in nanoscale materials for solar energy harvesting
Oleg Prezhdo a
a University of Southern California, Department of Chemistry, Los Angeles, CA 90089
b University of Southern California, Department of Chemistry, Los Angeles, CA 90089
Materials for Sustainable Development Conference (MATSUS)
Proceedings of September Meeting 2016 (NFM16)
Berlin, Germany, 2016 September 5th - 13th
Organizers: Marin Alexe, Enrique Cánovas, Celso de Mello Donega, Ivan Infante, Thomas Kirchartz, Maksym Kovalenko, Federico Rosei, Lukas Schmidt-Mende, Laurens Siebbeles, Peter Strasser, Teodor K Todorov, Roel van de Krol and Ulrike Woggon
Invited Speaker, Oleg Prezhdo, presentation 432
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.



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