title: Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.
abstract: We study temperature-dependent hole transport in ideal crystal-phase poly(3-hexylthiophene) (P3HT) with ab initio calculations, with the aim of estimating the maximum mobility in the limit of perfect order. To this end, the molecular transfer integrals, phonon frequencies, and electron-phonon coupling constants are obtained from density functional theory (DFT). This allows the determination of transport properties without fit parameters. The strong coupling between charge carriers and vibrations leads to strong scattering and polaronic effects that impact carrier transport. By providing an intrinsic mobility limit to ideal P3HT crystals, this work allows identification of the impact of disorder on the temperature-dependent transport in real samples. A detailed analysis of the transport-relevant phonon modes is provided that gives microscopic insight into the polaron effects and hints toward mobility optimization strategies.
authors.affiliation: Lehrstuhl für Theoretische Materialphysik, Universität Paderborn , 33095 Paderborn, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Lücke
authors.affiliation: Institute for Materials Science and Dresden Center for Computational Materials Science, Technische Universität Dresden , 01069 Dresden, Germany.
authors.forename: Frank
authors.initials: F
authors.lastname: Ortmann
authors.affiliation: Institute for Materials Science and Dresden Center for Computational Materials Science, Technische Universität Dresden , 01069 Dresden, Germany.
authors.forename: Michel
authors.initials: M
authors.lastname: Panhans
authors.affiliation: Lehrstuhl für Theoretische Materialphysik, Universität Paderborn , 33095 Paderborn, Germany.
authors.forename: Simone
authors.initials: S
authors.lastname: Sanna
authors.affiliation: Lehrstuhl für Theoretische Materialphysik, Universität Paderborn , 33095 Paderborn, Germany.
authors.forename: Eva
authors.initials: E
authors.lastname: Rauls
authors.affiliation: Lehrstuhl für Theoretische Materialphysik, Universität Paderborn , 33095 Paderborn, Germany.
authors.forename: Uwe
authors.initials: U
authors.lastname: Gerstmann
authors.affiliation: Lehrstuhl für Theoretische Materialphysik, Universität Paderborn , 33095 Paderborn, Germany.
authors.forename: Wolf Gero
authors.initials: WG
authors.lastname: Schmidt