Dresden 2020 – wissenschaftliches Programm
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CPP 38.1: Vortrag
Dienstag, 17. März 2020, 09:30–09:45, ZEU 255
Exploring the Design Space of Organic Semiconductors — •Christian Kunkel, Johannes T. Margraf, Karsten Reuter, and Harald Oberhofer — Chair for Theoretical Chemistry, Technical University Munich
Improving charge carrier mobilities of organic semiconductors is usually tackled by empirical structural tuning of promising compounds. Computational methods can greatly accelerate such local exploitation of knowledge -namely by exploration-, providing an overview of the problem-specific design space. Here, we intend to provide such an overview for organic semiconductors. In a first approach, we apply data mining strategies to an in-house database of >64.000 organic molecular crystals, annotated with charge-transport descriptors (electronic coupling and the reorganization energy) that are calculated from first principles. Analysing the design space regions in this dataset by a chemical space network hints at already explored or promising regions. From the dataset, we further derive general design principles by evaluating the performance of molecular scaffold and sidegroup clusters of compounds. For these, we find certain scaffolds (sidegroups) to consistently improve charge-transport properties. Functionalizing promising scaffolds with favorable sidegroups then results in molecular crystals with improved charge-transport properties. Secondly, we test algorithms for chemical space exploration, that demonstrate a high efficency in the detection of useful candidate compounds. Both approaches highlight the usefulness of data-based strategies for a targeted design of organic electronics materials.