Dresden 2009 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Fokus: Conjugated Polymers

CPP 22.2: Topical Talk

Mittwoch, 25. März 2009, 10:00–10:30, ZEU 160

A realistic description of the charge carrier wavefunction in microcrystalline polymer semiconductors — •Alessandro Troisi, David L. Cheung, and David P. McMahon — Department of Chemistry, University of Warwick, Coventry, UK

The electronic structure of the charge carrier in one of the most commonly used semiconducting polymer (P3HT) is investigated using a combination of classical and quantum chemical methods. It is shown that the carriers are localized in correspondence of long lived traps which are present also in the crystalline phase of the polymer and these traps are characterized with chemical detail. The existence of activated transport also for very ordered polymer phases (regardless of the strength of the polaron formation energy) is explained and the provided chemical description of the trapped states can be used to design materials with improved mobility. It is shown that is possible to use computational chemistry methods to fill the gap between phenomenological descriptions of charge transport in polymers and microscopic description of the individual quantum dynamic process.