Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: Molecular Electronics and Excited State Properties I

CPP 3.11: Talk

Monday, March 16, 2020, 12:15–12:30, ZEU 260

Substituent approach in molecular design of phosphorous compounds for OLED emitters — •Jonas Köhling, Gerd-Volker Röschenthaler, and Veit Wagner — Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany

Organic light emitting diodes (OLEDs) are one of the leading technologies used for display fabrication. Currently, the main challenge in OLED technology is to synthesize and design efficient and stable emitters. To achieve this goal, it is of great interest to evaluate and optimize molecular design of a large number of possible organic molecules prior to their synthesis. In this study, we have used a substituent approach to design and analyze a large number of derivatives of phosphorous compound. The core molecule is chosen so that it meets requirements of the third generation of the OLED emitters and allows for the thermally activated delayed florescence. The core molecule is systematically varied by introduction of substituents from strong electron withdrawing groups (EWG) towards strong electron donating groups (EDG). By using density functional theory (B3LYP/6-31+G(d,p)) calculations, we show that EDG substituents are able to tune the bandgap of the potential OLED emitters. On the other hand, EWG substituent groups can be used to tune the band alignment of the core molecule.