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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Organic Electronics and Photovoltaics 3

CPP 40.1: Hauptvortrag

Donnerstag, 8. September 2022, 15:00–15:30, H38

Computational Design of Organic Semiconductors — •Harald Oberhofer — Chair for Theoretical Physics VII, Universität Bayreuth — Chair for Theoretical Chemistry, Technische Universität München

Organic electronics---in the form of field effect transistors, light emitting diodes, or solar cells---are slowly finding their use in everyday consumer devices. To date, most of the employed materials have been discovered by structural tuning of a promising compound family, thereby relying on intuition, experience, or simply trial and error. While sometimes quite successful, such incremental changes only lead to a local exploration of the vast chemical space of possible molecules, potentially overlooking many interesting materials.

In contrast, modern data-driven strategies allow the extraction of general design rules through the systematic of the available design space. Often, these take the form of a computational funnel, where large databases are searched by computing relevant properties, so-called descriptors, for each element of the database. While this can point towards promising yet so-far overlooked theoretical and experimental design routes for organic electronics materials such an approach is limited by the employed database, not really allowing any insight beyond. Therefore, we trained machine-learned surrogate models for the most important organic semiconductor properties. These form the basis for an active machine learning scheme that allows us to sample the, in principle, unlimited space of organic molecules searching for materials not considered so far.