Berlin 2012 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: Poster: Organic Semiconductors

CPP 24.16: Poster

Mittwoch, 28. März 2012, 11:00–13:00, Poster A

Microscopic charge transport simulations in P3HT lamellae and P3HT:PCBM blends — •Carl Poelking and Denis Andrienko — Max Planck Institute for Polymer Research, Mainz, Germany

Atomistic force fields for poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are parametrized using first-principles calculations. Lamellae of regioregular and regiorandom P3HT are then simulated using atomistic molecular dynamics. Microscopic simulations of charge transport in the resulting morphologies help to identify origins of energetic disorder leading to a different Poole-Frenkel behavior of regiorandom and regioregular P3HT. The role of polarization effects on the relative energy level alignment is then assessed for a P3HT:PCBM blend. Finally, we discuss the impact of energetic disorder on formation of a charge transfer state and efficiency of a P3HT:PCBM bulk heterojunction solar cell.