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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.111: Poster

Mittwoch, 24. März 2010, 17:45–20:30, Poster B1

A quantum-mechanical study of ZnO and TiO2 based Dye Sensitized Solar Cells — •Giancarlo Cicero¹, Giuseppe Mallia², Leandro Liborio², and Nicholas M Harrison^2,3 — ¹Chemical Engineering and Materials Science Department, Politecnico of Torino, Torino, Italy. — ²Imperial College London - Thomas Young Centre - Chemistry Department, London UK — ³STFC, Dares- bury Laboratory, Daresbury, Warrington WA4 4AD, UK

Since the pioneering work of Regan and Graetzel [1], a great attention has been paid to dye sensitized solar cell (DSC) as cheap, effective and environmentally benign candidates for a new generation solar power devices. Optimization of the DSC is still a challenging task as it is a highly complex interacting molecular system. Surface properties of the oxide and in particular proper sensitization with dye molecules may highly affect the efficiency of these cells. Aim of this study is to address the binding of cathecol and isonicotinic acid to oxide surfaces usually employed in DSC, namely ZnO and TiO2, in terms of geometry, stability, electronic structure and band alignment. To this end, we employ quantum mechanical simulations based on hybrid density functional theory. Our analysis helps understanding whether the difference between ZnO and TiO2 in photoeletricity generation efficiency is due to the changes in the bonding geometry of the dye anchoring groups or to electronic effects.

[1] B. O. Regan and M. Graetzel Nature, 353, 737 (1991).