Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation
Öz
In this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (h )and electron reorganization energy (e ) were calculated (in eV) for C1, C2 and C3 compounds. e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the h value is 0.18 and 0.20 eV, respectively. It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its e values are greater than 0.276 eV and that its h value is less than 0.290 eV, so they are a suitable material for the hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.
Anahtar Kelimeler
Electron bearing layers, Electron injection layer, DFT, hole bearing layers, Hole injection layer, OLED materials.
Kaynakça
- [1] Kasapseçkin, M.A., Altuncu, D., Innovative Materials in Interior Design: Organic Light Emitting Textiles (Oleds), Adv. Mater. Res. 689, 254-259, 2013.
- [2] Özkan, N., Erkan, S., Sayın, K., Karakaş, D., Research on structural, spectral (IR, UV-Vis, H-1- and C-13-NMR) and light emitting properties of triisocyano-based trinuclear Au(I) complexes, Chemical Papers, 75, 2415–2425, 2020
- [3] Erkan, S., Karakaş, D., A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory, J. Theor. Comput Chem, 19, 2050006-21, 2020.
- [4] Tsiko, U., Bezvikonnyi, O., Sych, G., Keruckiene, R., Volyniuk, D., Simokaitiene, J., Danyliv, I., Danyliv, Y., Bucinskas, A., Tan, X., Grazulevicius, J. V., Multifunctional derivatives of pyrimidine-5-carbonitrile and differently substituted carbazoles for doping-free sky-blue OLEDs and luminescent sensors of oxygen, J. Adv. Res, In press.
- [5] Ko, C.W., Tao, Y. T., Bright white organic light-emitting diode, Appl. Phys. Lett. 79,4234–4236, 2001.
- [6] Li, J., Hu, L., Wang, L., Zhou, Y., Grüner, G., Marks, T. J., Organic light-emitting diodes having carbon nanotube anodes, 6(11), Nano let, 2472-2477, 2006.
- [7] Wen, W., Wang, B., Li, L., Yu, J. S., Jiang, Y. D., High performance white organic light-emitting devices based on a novel red fluorescent dye 3-(dicyanomethylene)-5, 5-dimethyl-1-(4-dimethylamino-styryl) cyclohexene, 58(11), Acta. Phys. Sin, 8014-8020, 2009.
- [8] Krames, M. R., Amano, H., Brown, J. J., Heremans, P. L., Introduction to the issue on high-efficiency light-emitting diodes, IEEE J. Sel. Top. Quantum Electron. 8, 185–188, 2002.
- [9] Liu, N.L., Ai, N., Hu, D.G., Yu, S.F., Peng, J.B., Cao, Y., Wang, J., Effect of Spin-Coating Process on The Performance of Passive-matrix Organic Light-Emitting Display, Acta Phys. Sin, 60, 087805, 2011.
- [10] Üngördü, A., Charge transfer properties of Gaq3 and its derivatives: An OLED study, Chem. Phys. Lett, 733, 136696, 2019.