Control of electronic properties of triphenylene by substitution

Thiessen, A.; Wettach, H.; Meerholz, K.; Neese, F.; Höger, S.; Hertel, D.

doi:10.1016/j.orgel.2011.10.005

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Control of electronic properties of triphenylene by substitution

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Neese, F.
Research Department Neese, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Thiessen, A., Wettach, H., Meerholz, K., Neese, F., Höger, S., & Hertel, D. (2012). Control of electronic properties of triphenylene by substitution. Organic Electronics, 13(1), 71-83. doi:10.1016/j.orgel.2011.10.005.

Cite as: https://hdl.handle.net/21.11116/0000-0007-E312-4

Abstract

We report a joint theoretical and experimental study of the electronic properties of triphenylene based polycyclic aromatic hydrocarbons. Their aggregation tendency is suppressed by phenyl- or diphenylamino-substitution. The influence of the substituents on the absorption properties is investigated by time-dependent density functional theory (TD-DFT). Upon chemical modification of the triphenylene core, the singlet–triplet energy gap can be reduced by up to 0.4 eV. This prediction is spectroscopically verified. As a demonstration of the potential of these materials, Ir(III) doped phosphorescent organic light-emitting diodes (OLEDs) are tested, and limits of the performance are investigated. We achieve efficiencies above 30 Cd/A for simple, green-emitting two layer devices.