Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 26: Molecular Electronics and Excited State Properties

CPP 26.7: Talk

Tuesday, March 21, 2017, 15:30–15:45, ZEU 260

Light-Harvesting Processes Conference Revealing The Structural Properties Of Chromophores With The Help Of MD-Simulations — •Axel Bourdick and Stephan Gekle — - Biofluid Simulation and Modeling, University of Bayreuth, Universitätsstr. 30, 95440 Bayreuth, GERMANY

With the advent of organic photovoltaics promising materials for organic solar cells have become a strong focus of research. One particular interesting manufacture strategy is the push-pull chromophore design, whereby an electron rich donor unit and an electron deficient acceptor are placed alternating on the same molecule [1,2]. With the help of Molecular Dynamics Simulations we investigate the Systems p-DTS(FBTTh2)2 (T1) and p-SIDT(FBTTh2)2 (H1) [3]. We are interested in the structure and conformation of aggregated states in different solvents, and physical properties, like the free energy of the system under various conditions. By comparison with experimental results we will contribute to a better understanding of the macroscopic properties of the materials in question, which can help optimizing molecular chromophore design in future applications.

[1]*D. Gendron, M. Leclerc, (2011) Energy Environ. Sci., 4, 1225-1237

[2]*C. Duan, F. Huang, Y. Cao, (2012) J. Mater. Chem., 22, 10416-10434

[3]*J. A. Love et al., (2014), J. Am. Chem. Soc, 136(9), 3597-3606