ИСТИНА

Organic light-emitting diodes (OLEDs) have undergone transformative advancements in recent years, particularly with the emergence of thermally activated delayed fluorescence (TADF) emitters, which are called 3d generation emitters. Since its early reports, the Cz-TRZ molecule stands as a pivotal subject of extensive research for TADF-OLEDs. Consisting of donor carbazole and acceptor triphenyltriazine moieties, this molecule has gained significant attention due to its inherent versatility. In this work the influence of substituents on Cz-TRZ based luminophores is studied taking into account their environment. The structures of the bulk dopants and dopants with host were generated using molecular dynamics. The fluorescence spectra of the bulk dopants and dopants with host were calculated using TD-DFT method. It was found that all hybrid and doubly hybrid functionals, used in the work, have the same trend for S1→S0 transfer energy, so we used computationally cheap B3LYP and Cam-B3LYP functionals for multiscale simulations. The environment of the chromophores was modelled as a QM/MM approach, and as effective fragment potentials (EFP) method. It was found that difference between the fluorescence spectra for the Cz-TRZ dopant in the film, host or solution is insignificant.