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

In: High Performance Computing in Science and Engineering ’15

Author

Listed:
  • A. Lücke

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • U. Gerstmann

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • S. Sanna

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • M. Landmann

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • A. Riefer

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • M. Rohrmüller

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • N. J. Vollmers

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • M. Witte

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • E. Rauls

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • R. Hölscher

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • C. Braun

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • S. Neufeld

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • K. Holtgrewe

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • W. G. Schmidt

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

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.

Suggested Citation

  • 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, 2016. "Solving the Scattering Problem for the P3HT On-Chain Charge Transport," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ’15, edition 1, pages 155-170, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-24633-8_10
    DOI: 10.1007/978-3-319-24633-8_10
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