By A.Yu. Sosorev, N.O. Dubinets, S.A. Stakharny, A.V. Nuriev, A.A. Morozov
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.