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Single-chain behavior of poly(3-hexylthiophene)

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Abstract

Poly(3-hexylthiophene) (P3HT) has been in the focus of recent studies due to its promising future use in organic photovoltaics, electronics and photonics. Recent publications investigate the melt behavior of P3HT, its interaction with other molecules, mainly various fullerene derivates, and isolated chains interacting with substrates. In this work we lay the focus on the single-chain properties of P3HT in vacuum. We compare structural properties obtained from simulations using two coarse-grained models and an atomistic model of the polymer for various chain lengths and temperatures.

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References

  1. W. Hu, editor, Organic Optoelectronics (Wiley-VCH, Weinheim, 2013)

  2. G. Giri, E. Verploegen, S.C.B. Mannsfeld, S. Atahan-Evrenk, D.H. Kim, S.Y. Lee, H.A. Becerril, A. Aspuru-Guzik, M.F. Toney, Z. Bao, Nature 480, 504 (2011)

    Article  ADS  Google Scholar 

  3. Y.Z. Wang, Q. Wang, H.Y. Xie, L.P. Ho, D.M.F. Tan, Y.Y. Diao, W. Chen, X.N. Xie, Nanoscale 4, 3725 (2012)

    Article  ADS  Google Scholar 

  4. J.G. Labram, E.B. Domingo, N. Stingelin, D.D.C. Bradley, T.D. Anthopoulos, Adv. Funct. Mater. 21, 356 (2011)

    Article  Google Scholar 

  5. L.-W. Chong, Y.-N. Chou, Y.-L. Lee, T.-C. Wena, T.-F. Guo, Org. Electron. 10, 1141 (2009)

    Article  Google Scholar 

  6. R.J. Kline, M.D. Mcgehee, M.F. Toney, Nat. Mater. 5, 222 (2006)

    Article  ADS  Google Scholar 

  7. S. Wang, A. Kiersnowski, W. Pisula, K. Müllen, J. Am. Chem. Soc. 134, 4015 (2012)

    Article  Google Scholar 

  8. X. Ma, Y. Guo, T. Wang, Z. Su, J. Chem. Phys. 139, 014701 (2013)

    Article  ADS  Google Scholar 

  9. L. Scifo, M. Dubois, M. Brun, P. Rannou, S. Latil, A. Rubio, B. Grévin, Nano Lett. 6, 1711 (2006)

    Article  ADS  Google Scholar 

  10. S. Förster, W. Widdra, J. Chem. Phys. 141, 054713 (2014)

    Article  ADS  Google Scholar 

  11. S. Förster, E. Kohl, M. Ivanov, J. Gross, W. Widdra, W. Janke, J. Chem. Phys. 141, 164701 (2014)

    Article  ADS  Google Scholar 

  12. C.-K. Lee, C.-W. Pao, C.-W. Chu, Energy Environ. Sci. 4, 4124 (2011)

    Article  Google Scholar 

  13. D.M. Huang, R. Faller, K. Do, A.J. Moule, J. Chem. Theory Comput. 6, 526 (2009)

    Article  Google Scholar 

  14. V. Marcon, G. Raos, J. Am. Chem. Soc. 108, 18053 (2004)

    Google Scholar 

  15. V. Marcon, G. Raos, J. Am. Chem. Soc. 128, 1408 (2006)

    Article  Google Scholar 

  16. J. Gross, M. Ivanov, W. Janke, J. Phys.: Conf. Ser. 750, 012009 (2016)

    Google Scholar 

  17. A. Marrocci, D. Lanari, A. Facchetti, L. Vaccaro, Energy Environ. Sci. 5, 8457 (2012)

    Article  Google Scholar 

  18. T. Adachi, J. Brazard, R.J. Ono, B. Hanson, M.C. Traub, Z.-Q. Wu, Z. Li, J.C. Bolinger, V. Ganesan, C.W. Bielawski, D.A. Vanden Bout, P.F. Barbara, J. Phys. Chem. Lett. 2, 1400 (2011)

    Article  Google Scholar 

  19. Z. Hu, J. Liu, L. Simon-Bower, L. Zhai, A.J. Gesquiere, J. Phys. Chem. B. 117, 4461 (2013)

    Article  Google Scholar 

  20. T.T. To, S. Adams, Nanosci. Nanotechnol. Lett. 4, 703 (2012)

    Article  Google Scholar 

  21. T.T. To, S. Adams, Phys. Chem. Chem. Phys. 16, 4653 (2014)

    Article  Google Scholar 

  22. D.M. Huang, R. Faller, K. Do, A.J. Moule, Supporting Information, J. Chem. Theory Comput. 6, 526 (2009)

    Article  Google Scholar 

  23. W.L. Jorgensen, D.S. Maxwell, J. Tirando-Rivers, J. Am. Chem. Soc. 118, 11225 (1996)

    Article  Google Scholar 

  24. K.N. Schwarz, T.W. Kee, D.M. Huang, Nanoscale 5, 2017 (2013)

    Article  ADS  Google Scholar 

  25. H.J.C. Berendsen, D. van der Spoel, R. van Drunen, Comp. Phys. Comm. 91, 43 (1995)

    Article  ADS  Google Scholar 

  26. E. Lindahl, B. Hess, D. van der Spoel, J. Mol. Mod. 7, 306 (2001)

    Article  Google Scholar 

  27. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark, H.J.C. Berendsen, J. Comp. Chem. 26, 1701 (2005)

    Article  Google Scholar 

  28. B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008)

    Article  Google Scholar 

  29. S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M.R. Shirts, J.C. Smith, P.M. Kasson, D. van der Spoel, B. Hess, E. Lindahl, Bioinformatics 29, 845 (2013)

    Article  Google Scholar 

  30. K. Hukushima, K. Nemoto, J. Phys. Soc. Jpn 65, 1604 (1996)

    Article  ADS  Google Scholar 

  31. C.J. Geyer, in Computing Science and Statistics: Proceedings of the 23rd Symposium on the Interface, American Statistical Association (New York, 1991), p. 156

  32. H.-P. Hsu, W. Paul, S. Rathgeber, K. Binder, Macromolecules 43, 1592 (2010)

    Article  ADS  Google Scholar 

  33. S. Plimpton, J. Comp. Phys. 117, 1 (1995)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009, Leipzig, Germany

    Momchil Ivanov, Jonathan Gross & Wolfhard Janke

Authors
  1. Momchil Ivanov
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  2. Jonathan Gross
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  3. Wolfhard Janke
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Correspondence to Momchil Ivanov, Jonathan Gross or Wolfhard Janke.

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Ivanov, M., Gross, J. & Janke, W. Single-chain behavior of poly(3-hexylthiophene). Eur. Phys. J. Spec. Top. 226, 667–681 (2017). https://doi.org/10.1140/epjst/e2016-60348-7

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  • DOI: https://doi.org/10.1140/epjst/e2016-60348-7

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