Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Organic Electronics and Photovoltaics: Transport of Charges - from Molecules to Devices (joint session with HL, TT)

CPP 16.6: Talk

Tuesday, March 17, 2015, 10:45–11:00, C 130

Effect of Mesoscale Ordering on the Energy Landscape of a Conjugated Polymer — •Carl Poelking, Patrick Gemünden, Kurt Kremer, Kostas Daoulas, and Denis Andrienko — Max Planck Institute for Polymer Research, Mainz, Germany

A multiscale simulation approach is proposed to study the effect of morphology on charge transport properties of polymeric semiconductors, with poly(3-hexylthiophene) as a test case. The method incorporates both long-range conformational disorder and local ordering, and permits reintroduction of atomistic details into large-scale morphologies generated with a coarse-grained simulation approach. Based on the resulting atomistically resolved mesophases, we investigate how the energy landscape and spatial correlations thereof evolve with increasing degree of structural order in partially ordered systems. We show that a shift towards larger conjugation lengths plays a role in the amplification rather than formation of low-energy states, such that decreased energetic disorder rather than a decreased energetic mean characterize energetics in crystalline domains.