Berlin 2018 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 35: Organic-inorganic hybrid systems and organic films IV
O 35.1: Vortrag
Dienstag, 13. März 2018, 14:00–14:15, MA 042
The role of Anchoring groups on Ruthenium (II) Bipyridine sensitized p-type semiconducor solar cells: A Quantum Chemical Calculation — •Anik Sen1, Stephan Kupfer2, Stefanie Grafe2, and Axel Gross1 — 1Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany — 2Institute for Physical Chemistry and Abbe Center of Photonics, Friedrich Schiller University Jena, D-07743 Jena, Germany
Ru (II) bipyridine complexes connected with p-type inorganic semiconductors (p-SC) such as NiO are promising systems for photocatalytic applications such as in dye sensitized solar cells (DSSC). 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 both density functional theory (DFT) and time Dependent DFT calculations in order to understand the influence of different anchoring groups and spacer molecules attached to a photoactive Ruthenium bipyridine complex. The conversion efficiency of the dye molecules is predicted through our calculation. A model calculation of the anchors with the NiO surface is also calculated with the cluster approach, and implicit solvent model calculations are performed to understand the influence of the liquid environment.
In our discussion, we will try to shed light on the promising anchoring groups for the photocatalytic applications for p-SC.