Towards an atomistic picture of the active interface in dye sensitized solar cells

Date & Time
6 July 2012 (Fri), 16:00-16:45
Place
The 2nd conference room (1F), Sengen site
Speaker
Prof. Joost VandeVondele
Affiliation
Nanosimulations, ETH Zurich
Title
Towards an atomistic picture of the active interface in dye sensitized solar cells
Abstract
In order to optimize the performance of dye sensitized solar cells (DSSC), detailed insight in the atomistic processes at the sensitized solid/liquid interface is very valuable. We will present results of computer simulations based on atomistic models and density functional theory. The aim of these simulations is to provide a atomistic model of the interface, which takes all important components (oxide, dye, electrolyte), explicitly into account.
In particular, we have computed various binding modes of the N3 dye on anatase (101), and have compared computed with experimental IR spectra. These results allow for predicting the most stable surface conformation, and clarifies the various carboxylate-Ti interactions. Extensive classical simulations of the TiO2-acetonitrile interface provide an explanation for the good performance of the acetonitrile/I3 -/I- electrolyte. Finally, we have studied the interaction of the redox mediator with the N3 dye in solution, suggesting an efficient pathway for dye regeneration and an alternative mechanism for the formation of I3-.
Contact
Dr. Yoshitaka Tateyama(館山佳尚)