Berlin 2018 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 7: Modeling and Data Analysis

DY 7.2: Talk

Monday, March 12, 2018, 10:15–10:30, BH-N 128

Monte Carlo Simulations of Poly(3-hexylthiophene) aggregation — •Jonathan Gross and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig,

Poly(3-hexylthiophene) (P3HT) is a semiconducting polymer that has applications in organic photovoltaics. It is widely used as a semiconducting layer in organic thin film field effect transistors (FETs) and solar cells. We found that a recently developed coarse-grained model [1] of P3HT, is suitable and able to reproduce not only fully atomistic simulations, but also experimental results [2, 3, 4]. On the basis of those single-chain studies, we now take the next step and look at aggregation of a few polymers, to gain an understanding of the fundamental processes that happen during the crystallization of P3HT. With replica-exchange (parallel tempering) simulations we investigate a system of a few short P3HT chains in the presence of a Au(001) surface and without a substrate.

[1] D. M. Huang, R. Faller, K. Do, and A. J. Moule, J. Chem. Theory Comput. 6 (2010) 526.

[2] S. Foerster, E. Kohl, M. Ivanov, J. Gross, W. Widdra, and W. Janke, J. Chem. Phys. 141 (2014) 164701.

[3] J. Gross, M. Ivanov, and W. Janke, J. Phys.: Conf. Ser. 750 (2016) 012009.

[4] M. Ivanov, J. Gross, and W. Janke, Eur. Phys. J. Special Topics 226 (2017) 667.