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Thursday, February 19, 2009
1:00 PM - 2:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Seminar

Electron Transfer at the Organic/Inorganic Interface: A Nonadiabatic Molecular Dynamics Approach

Walter R. Duncan
Seattle University

In order to investigate the electron dynamics at the alizarin/I−/TiO2 interface, we use a quantum-classical approach that combines time-dependent density functional theory with surface hopping in the Kohn-Sham basis. The system described here represents the dye-sensitized semiconductor Gratzel cell with the I−/I3− mediator, and addresses the problems of an organic/inorganic, molecule/bulk interface that are commonly encountered in molecular electronics, photovoltaics, and photo-electrochemistry. The processes studied include the initial electron injection from the dye to the semiconductor, the relaxation of the injected electron inside the TiO2 conduction band (CB), the back electron transfer (ET) from TiO2 to alizarin, the ET from the surface to the electrolyte, and the regeneration of the neutral chromophore by ET from the electrolyte to alizarin.

Host: Sergei Tretiak, serg@lanl.gov