Journal of Radio Electronics. eISSN 1684-1719. 2024. ¹12
Full text in Russian (pdf)
DOI: https://doi.org/10.30898/1684-1719.2024.12.19
Evaluation of charge mobility in the hosts
of emitting layers of anthracene-based organic
light-emitting diodes using multiscale modeling.
A.Yu. Sosorev1, N.O. Dubinets1,
S.A. Stakharny2, A.V. Nuriev2, A.A. Morozov2
1Enikolopov Institute of Synthetic Polymeric Materials, RAS,
117393, Russia, Moscow, Profsoyuznaya str., 702JSC «Central Research Institute «Tsiklon»,
107207, Russia, Moscow, Shchelkovskoe ave., 77
The paper was received December 10, 2024.
Abstract. Organic light emitting diodes (OLEDs) are actively used in contemporary displays, microdisplays and other devices for information visualization. The probability of variation of organic semiconductors molecular structures allows to tune and improve the characteristics of these devices, which is particularly important for blue OLEDs. For rational molecular design of materials for OLEDs, prediction of their properties using multiscale computer modelling is highly actual. In this study, this method is applied to address charge-transport properties of the films of four carbazole- and anthracene-based hosts, which are used in light-emitting layers of OLEDs. Reorganization energies, standard deviation of frontier orbital energy levels, and charge transfer integrals were calculated and compared. Finally, charge mobilities were calculated from these parameters, and the former were found to differ in four orders of magnitude. It was found that carbazole-based host mCP.
Key words: OLED, DFT, anthracene hosts, mobility
Financing: Ministry of Science and Higher Education of the Russian Federation (project FFSM-2022-0004).
Corresponding author: Sosorev Andrey Yur’evich, sosorev@ispm.ru
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For citation:
Sosorev A.Yu., Dubinets N.O., Stakharny S.A., Nuriev A.V., Morozov A.A. Evaluation of charge mobility in the hosts of emitting layers of anthracene-based organic light-emitting diodes using multiscale modeling. // Journal of Radio Electronics. – 2024. – ¹. 12. https://doi.org/10.30898/1684-1719.2024.12.19 (In Russian)