Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Poster: Organic Electronics and Photovoltaics
CPP 30.7: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Hole mobility in bulk P3HT determined from first principles — •Andreas Lücke1, Frank Ortmann2, Simone Sanna1, Eva Rauls1, Uwe Gerstmann1, and Wolf Gero Schmidt1 — 1Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany — 2Institute for Materials Science and Dresden Center for Computational Materials Science, Technische Universität Dresden, Germany
The temperature-dependent hole mobility for ideal Poly(3-hexylthiophene) (P3HT) crystals is calculated ab initio and compared with experimental data. Thereby the electronic structure as well as phonon frequencies and electron-phonon coupling constants are obtained from density functional theory. The P3HT transport properties are dominated by polarons due to the strong coupling between the charge carriers and the vibrating lattice. By providing a limit for ideal P3HT crystals, our results allow for separating the polaron effects from disorder contributions onto the temperature dependent mobility. Furthermore a detailed analysis of important phonon modes is given that illustrates the polaron effects microscopically.