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Solving the Scattering Problem for the P3HT On-Chain Charge Transport

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High Performance Computing in Science and Engineering ’15

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Abstract

The effect of oxygen impurities and structural imperfections on the coherent on-chain quantum conductance of poly(3-hexylthiophene) is calculated from first principles by solving the scattering problem for molecular structures obtained within density functional theory. It is found that the conductance drops substantially for polymer kinks with curvature radii smaller than 17 Å and rotations in excess of about 60∘. Oxidation of thiophene group carbon atoms drastically reduces the conductance, whereas the oxidation of the molecular sulfur barely changes the coherent transport properties. Also isomer defects in the coupling along the chain direction are of minor importance for the intrachain transmission.

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Acknowledgements

The calculations were done using grants of computer time from the Höchstleistungs-Rechenzentrum Stuttgart (HLRS) and the Paderborn Center for Parallel Computing (PC2). The Deutsche Forschungsgemeinschaft (FOR1700, FOR1405, SF-TRR142, SCHM 1361/21) is acknowledged for financial support.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095, Paderborn, Germany

    A. Lücke, U. Gerstmann, S. Sanna, M. Landmann, A. Riefer, M. Rohrmüller, N. J. Vollmers, M. Witte, E. Rauls, R. Hölscher, C. Braun, S. Neufeld, K. Holtgrewe & W. G. Schmidt

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  1. A. Lücke
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Correspondence to W. G. Schmidt .

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Editors and Affiliations

  1. Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum, Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Lücke, A. et al. (2016). Solving the Scattering Problem for the P3HT On-Chain Charge Transport. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ’15. Springer, Cham. https://doi.org/10.1007/978-3-319-24633-8_10

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