Dresden 2011 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 5: Organic Semiconductors I: Solar Cells A (jointly with HL, DS)
CPP 5.11: Talk
Monday, March 14, 2011, 17:00–17:15, ZEU 222
Simulating electron transfer reactions in organic solar cell components — •Harald Oberhofer1 and Jochen Blumberger2 — 1Department of Chemistry, University of Cambridge, UK — 2Department of Physics and Astronomy, University College London, UK
Organic solar cells are envisaged as a promising alternative to silicon based solar cells. They are cheap and easy to produce, light and flexible, and easily deployed on walls or roofs. Unfortunately, these advantages currently come at the price of small photo-electric conversion efficiencies. To help overcome this deficiency we use advanced density functional theory (DFT) based methods to investigate the electron-conducting properties of modified Fullerene crystals which are commonly used as electron-conducting component in organic solar cells.
In our contribution we will briefly discuss the techniques used to estimate electron transfer rates from computer simulations. Then we present our calculations on modified Fullerene crystals. We studied C61H2—a commonly used test system—and [6,6]-phenyl-C61-butyricacid-methyl-ester (PCBM) for 3 different crystal lattices which are commonly found in experiments. In the crystal we estimated electron transfer rates between next- and next-nearest neighbours with and without the application of an external electric field. These results where then used to estimate the electron mobility for the different lattice types. These results can represent a starting point for the optimisation of electron conduction in next-generation organic solar cells.