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O: Fachverband Oberflächenphysik

O 12: Organic-Inorganic Hybrid Systems and Organic Films II

O 12.2: Vortrag

Montag, 20. März 2017, 15:15–15:30, WIL A317

The effect of different anchoring groups on immobilized Ruthenium (II) Bipyridine complexes for dye sensitised solar cells: A computational study — •Anik Sen and Axel Gross — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

There is a currently a growing interest in the development of dye sensitized solar cells (DSSC) based on the p-type inorganic semiconductors such as NiO. The working principle is based on hole injection into the valence band of the p-type semiconductor from the photo excited semiconductor. We have performed density functional theory (DFT) calculations in order to understand the influence of different anchoring groups and spacer molecules attached to a photoactive Ruthenium polypyridine dye molecule on the physical and chemical properties of the DSSCs. The conversion efficiency of the dye molecules is assessed using time-dependent DFT. The NiO substrate is modeled within the cluster approach, and implicit solvent model calculations are performed to take the influence of the liquid environment into account.

The immobilized photo-active complexes bind to the NiO-substrate through the anchoring groups in mono-, bi- and tri-dentate forms. In our discussion of the computational results, we will in particular discuss the correlation between the adsorption geometry and the electronic structure of the complexes which is critical for the overall performance of the DSSC.