Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.62: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells — •Kristian Baruël Ørnsø, Juan Maria Garcia-Lastra, and Kristian Sommer Thygesen — Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark

The search for sustainable energy sources has been intensified during the past years and Dye Sensitized Solar Cells (DSSC) have since the emergence of the first efficient system in 1991[1] received extensive attention due to the promising nature of these in terms of cost efficiency and flexibility.[2] Commonly, either zinc porphyrins or ruthenium based dyes are used combined with the I-/I_3- redox pair as electrolyte in an acetonitrile solvent. The advantage of the porphyrin based dyes are the large absorption of visible light and the straight-forward customizability by introducing side groups. We exploit this feature by presenting the calculated frontier energy levels, orbitals, and optical gaps for 1029 systematically functionalized zinc porphyrin dye candidates. Based on this we investigate trends in the selective tuning of energy levels and orbital shapes and estimate a (loss-less) DSSC level alignment quality of the candidate molecules.[3]

References: [1] B. O'Regan, and M. Grätzel. Nature, 1991, 353, 737-740. [2] A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson. Chem. Rev., 2010, 110, 6595-6663. [3] K. B. Ørnsø, J. M. Garcia-Lastra, and K. S. Thygesen. Phys. Chem. Chem. Phys., 2013, 15, 19478-19486.