https://doi.org/10.1140/epjst/e2016-60348-7
Regular Article
Single-chain behavior of poly(3-hexylthiophene)
Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany
a e-mail: momchil@itp.uni-leipzig.de
b e-mail: gross@itp.uni-leipzig.de
c e-mail: janke@itp.uni-leipzig.de
Received: 28 October 2016
Revised: 1 December 2016
Published online: 5 April 2017
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.
© EDP Sciences, Springer-Verlag, 2017
