An experimental and theoretical study of exciplex-forming compounds containing trifluorobiphenyl and 3,6-di- tert -butylcarbazole units and their performance in OLEDs

• Published in: Journal of materials chemistry. C, Materials for optical and electronic devices Vol. 8; no. 40; pp. 14186 - 14195
• Main Authors: Keruckiene, R., Guzauskas, M., Lapienyte, L., Simokaitiene, J., Volyniuk, D., Cameron, J., Skabara, P. J., Sini, G., Grazulevicius, J. V.
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2020
• Subjects: Carbazoles; Chemical Sciences; Current efficiency; Density functional theory; Energy value; Fluorine; Hydrogen bonding; Mathematical analysis; Toluene
• ISSN: 2050-7526; 2050-7534
• DOI: 10.1039/D0TC02777D

Derivatives of trifluorobiphenyl and 3,6-di- tert -butylcarbazole were synthesised as potential components of emitting layers of OLEDs. Molecular design of the compounds was performed taking into consideration the hydrogen bonding ability of the fluorine atom and electron-donating ability of the carbazole moiety. Their toluene solutions exhibited very high triplet-energy values of 3.03 eV and 3.06 eV. Ionisation energies of the compounds in the solid-state were found to be in the range from 5.98 to 6.17 eV. Density functional theory (DFT) calculations using the ω B97XD functional, with the ω parameter tuned in the presence of the solvent, uncovered singlet–triplet energy splitting in good agreement with the experimental results. The materials were tested in the emissive layers of OLEDs, showing the ability to form exciplexes with complementary electron-accepting 2,4,6-tris[3-(diphenylphosphinyl)phenyl]-1,3,5-triazine. Using the synthesised compounds as exciplex-forming materials, highly efficient exciplex emission-based OLEDs were developed. In the best case, a high maximum current efficiency of 24.8 cd A −1 , and power and external quantum efficiencies of 12.2 lm W −1 and 7.8%, respectively, were achieved.