Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 77: Organic Electronics and Photovoltaics - Transport and Doping

CPP 77.2: Vortrag

Freitag, 16. März 2018, 10:00–10:15, C 243

How does molecular structure influence charge mobility? - Mining a database of organic semiconductors. — •Christian Kunkel, Christoph Schober, Johannes Margraf, Karsten Reuter, and Harald Oberhofer — Technische Universität München

Improving charge carrier mobilities in organic semiconductors is a challenging task, usually tackled by structural tuning of a promising compound family, while relying on intuition or experience. Still, the vast chemical space is then only locally explored, while promising design strategies might also be uncovered from systematic analysis of large compound databases. We carry out such an analysis by applying charge carrier mobility simulations and data mining strategies to an inhouse database of > 64.000 organic crystals, obtained from the Cambridge Structural Database (CSD) and screened for charge transport properties using first principle derived descriptors. The analysis shows, that our screening recovers many known and well performing materials, while also finding many promising candidates, not yet considered for organic electronics applications. To further derive design principles from the data, we evaluate the intrinsic suitability of ≈ 200 molecular scaffolds found to be contained as compound-clusters in our database. A similarity network analysis hints at already explored regions of chemical space, while statistical analysis of the clusters uncovers significant expectable performance differences. Such information can be the basis for further in-depth theoretical and experimental design of materials for organic electronics, highlighting the value of data-based approaches.