Regensburg 2022 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 26: Organic Electronics and Photovoltaics 2

CPP 26.6: Talk

Wednesday, September 7, 2022, 12:45–13:00, H38

Effect of phenylation vs. functionalization for tetracene-based electron transport materials — •Maryke Kouyate, Sebastian Hutsch, and Frank Ortmann — Technical University of Munich, Munich, Germany

In analogy to the tetracene/rubrene system, new electron transport materials (ETMs) are designed by modifying the outer benzene rings of tetracene with electron-withdrawing groups and attaching four phenyl groups to the modified backbone. Subsequent crystal structure prediction and charge transport calculations provided further insights in the structural effect of tetra-phenylation on tetracene based systems and the impact on charge transport properties. A strong effect of core-end modification on the molecular packing and charge transport properties for molecules without phenylation is revealed. These structures differ significantly from the known crystal structure of tetracene. Tetra-phenylation, on the other hand, reduces the impact of core-end modification and crystal structures close to the high-mobility orthorhombic rubrene structure are obtained, suggesting a considerable steric effect of the bulky phenyl-groups. We finally compare the charge-transport properties between the tetracene/rubrene reference systems and ETMs with and without phenyl functionalization.