title: Effect of mesoscale ordering on the density of States of polymeric semiconductors.
abstract: A multiscale simulation scheme, which incorporates both long-range conformational disorder and local molecular ordering, is proposed for predicting large-scale morphologies and charge transport properties of polymeric semiconductors. Using poly(3-hexylthiophene) as an example, it is illustrated how the energy landscape and its spatial correlations evolve with increasing degree of structural order in mesophases with amorphous, uniaxial, and biaxial nematic ordering. It is shown that the formation of low-lying energy states in more ordered systems is mostly due to larger (on average) conjugation lengths and not due to electrostatic interactions. The proposed scheme is general and can be applied to a wide range of polymeric organic materials.
authors.affiliation: Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
authors.forename: Patrick
authors.initials: P
authors.lastname: Gemünden
authors.affiliation: Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
authors.forename: Carl
authors.initials: C
authors.lastname: Poelking
authors.affiliation: Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
authors.affiliation: Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
authors.forename: Kostas
authors.initials: K
authors.lastname: Daoulas
authors.affiliation: Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Andrienko
mesh_terms: D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry; D012666:Semiconductors; D013876:Thiophenes / Q000737:chemistry
chemical_list: D011108:Polymers; D013876:Thiophenes; C507295:poly(3-hexylthiophene)
keywords: P3HT; charge transport; large-scale; morphologies; multiscale simulations