Scientists Meet Scientists – Wednesday Coffee Talk by PD Dr. Harald Oberhofer (Theoretical Chemistry) on "Molecular Lego: How Theory can aide in the Search for New Organic Semiconductors"


Prof. Ernst Rank and the TUM-IAS team invite the scientists of TUM and their guests for coffee each Wednesday! Just come over to the TUM-IAS after lunch between 1:00–2:00 p.m. and have a coffee with us, meet other scientists and listen from time to time to a short talk (10-15 mins) on a recent major TUM publication or issue – aimed specifically at a non-expert audience.

PD Dr. Harald Oberhofer (Theoretical Chemistry) will talk about "Molecular Lego: How Theory can aide in the Search for New Organic Semiconductors". Compared to traditional electronic components, organic semiconductors formed by molecules or polymers are lightweight, flexible and easy to manufacture. Yet they often fail to meet expectations regarding their efficiency and stability. Depending on their structure and composition, these molecules, and the materials formed from them, display a wide variety of physical properties, providing a host of promising candidates for future applications. Using theoretically calculated properties of the crystal, so called descriptors, we analyzed 64.000 experimentally known crystal structures to test them for possible semi-conductive properties. While this already yields a few candidates, we then go on to derive general relationships between molecular structures and their suitability in organic electronics, by "mining" this database for commonalities and correlations. We find certain structural motifs that reliably improve charge transport properties of an organic crystal hinting at a "molecular lego" for optimal organic semiconductor design (TUM press release).

Relevant Publication

Finding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design. Christian Kunkel, Christoph Schober, Johannes T. Margraf, Karsten Reuter, Harald Oberhofer. Chem. Mater. 2019, 31, 3, 969-978. DOI: 10.1021/acs.chemmater.8b04436

We look forward to seeing you there!

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