Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 36: Organic Electronics and Photovoltaics: Transport of Charges – from Molecules to Devices (jointly with CPP, HL)

TT 36.5: Talk

Tuesday, March 17, 2015, 10:30–10:45, C 130

First-principles based descriptor for intrinsic charge carrier mobility in organic devices — •Christoph Schober, Karsten Reuter, and Harald Oberhofer — Technische Universität München

In organic electronics charge carrier mobility is a key performance parameter. Due to the complex manufacturing processes of e.g. organic field effect transistors (OFETs) measured mobilities are often heavily affected by the device preparation. This masks the intrinsic materials properties and therewith hampers the decision whether further device optimization for a given organic molecule is worthwhile or not. Within hopping models based e.g. on Marcus theory the intrinsic mobility can be reliably calculated from first principles. Using a perturbative approach to this theory we formulate a descriptor that can be efficiently calculated for a wide range of organic molecules. For this descriptor we obtain good correlations to fully calculated mobilities, as well as to highest-quality experimental data where device preparation uncertainties are minimized. This suggests the descriptor as a useful tool for materials screening and quick assessment of device-related influences in measured mobilities.