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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Organic Electronics and Photovoltaics 3

CPP 40.8: Talk

Thursday, September 8, 2022, 17:15–17:30, H38

Materials design based on theoretical characterization: Improving open-shell organic molecules for electronic applications — •Sebastian Schellhammer¹ and Frank Ortmann² — ¹Dresden Integrated Center for Applied Physics and Photonic Materials (IAPP) and Institute for Applied Physics, Technische Universität Dresden, Dresden, 01187 Germany — ²Department of Chemistry, Technische Universität München, Lichtenbergstr. 4, 85748 Garching b. München

In recent years, organic molecules with stable open-shell ground states have attracted growing interest due to their outstanding properties, i.e. responsive spin structures, high-spin ground states, two-photon absorption, or small band gap. Although a growing number of interesting materials has appeared, molecules often lack thermal stability impeding their application in electronic devices. In this presentation, we will highlight routes but also dead ends in the quest for high-spin configurations in hydrocarbons. We benchmark a computational approach for the characterization of open-shell organic structures, which combines predictability with appropriate simulation resources. For polycyclic heteroaromatic hydrocarbons containing a benzoisoindole core, we explain why a supposedly open-shell material does not provide the desired characteristics. On the contrary, we discuss the promising characteristics of stable polycyclic hydrocarbon diradicaloids as well as related tetraradicaloids. Based on these analyses, design rules for optimized material properties are extracted, which helps to exploit the full potential of promising material groups.