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Journal of Radio Electronics Online scientific journal · eISSN 1684-1719
2024, № 12 · PHYSICAL PROBLEMS OF ELECTRONICS

Evaluation of charge mobility in the hosts of emitting layers of anthracene-based organic light-emitting diodes using multiscale modeling

A. Sosorev1, N.O. Dubinets1, S.A. Stakharny2, A.V. Nuriev2, A.A. Morozov2

1 Enikolopov Institute of Synthetic Polymeric Materials, RAS, Moscow, Russia
2 JSC «Central Research Institute «Tsiklon», Moscow, Russia
Full text DOI: 10.30898/1684-1719.2024.12.19 UDC 621.383 EDN YSXITE

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

  • oled
  • dft
  • anthracene hosts
  • mobility
Аннотация (на русском)

Оценка подвижности зарядов в матрицах излучающих слоев органических светодиодов на основе антрацена с помощью многомасштабного моделирования

Органические светодиоды являются основой современных дисплеев, микродисплеев и других средств визуализации информации. Возможность вариации молекулярной структуры органических полупроводников позволяют улучшить характеристики этих устройств, что особенно актуально для синих светодиодов. Для рационального молекулярного дизайна материалов для органических светодиодов целесообразно предсказывать их свойства с помощью многомасштабного компьютерного моделирования. В настоящей работе этот метод применен для расчета зарядово-транспортных свойств пленок четырех матриц, - основ излучающих слоев светодиодов, - на основе карбазола или антрацена. Определены энергии реорганизации, стандартные отклонения энергий граничных орбиталей и интегралы переноса заряда для этих материалов. Наконец, на основе этих параметров оценены подвижности носителей заряда, различие в которых составило четыре порядка. Определено, что наибольшими подвижностями как электронов, так и дырок обладает матрица на основе карбазола mCP, а наименьшими - матрица на основе антрацена NaNaP-A. Полученные результаты полезны для оптимизации структуры ОСД на основе исследуемых соединений, а также разработке новых материалов для ОСД.

For citation

Sosorev A., 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. – No. 12. https://doi.org/10.30898/1684-1719.2024.12.19

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