Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 62: Organic Electronics and Photovoltaics III (joint session CPP/DS/HL/O, organized by CPP)

CPP 62.7: Vortrag

Freitag, 11. März 2016, 11:15–11:30, H40

Efficient first-principles based screening for high charge carrier mobility in organic crystals — •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. We developed a fast and efficient protocol with a descriptor based on electronic coupling values to assess the expected performance of organic materials for application in organic electronic devices. Applying this protocol to experimental structures of organic crystals obtained from the Cambridge Structural Database (CSD), we screened about 40000 structures employing only first principle methods. Out of the 28000 successfully calculated structures we selected 2000 candidates with above- average electronic couplings for additional calculations and in-depth analysis using statistical methods and automated classification based on chemical structure. This allowed us not only to identify a number of specific crystals with exceptionally high electronic coupling values and therefore promising properties, but also possible lead structures which can be the basis for in-depth theoretical and experimental studies of new classes of materials for organic electronics.