Reliability of DFT and multiscale modelling for prediction of emission properties of blue TADF luminophores

Авторы: Dubinets N.O., Dominskiy D.I., Tukachev N.V., Sosorev A.Yu
Журнал: Optical Materials
Том: 157
Год издания: 2024
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Номер статьи: 116244
DOI: 10.1016/j.optmat.2024.116244
Аннотация: Donor-acceptor molecules exhibiting TADF are in the heart of third-generation OLEDs. In this study, we apply (TD)DFT and multiscale modelling to assess the reliability of these approaches for prediction of the emission properties of carbazole-triazine (Cz-TRZ) based TADF luminophores. We found that a series of hybrid and doubly hybrid functionals reproduce the experimentally observed trend in the S1→S0 transition energy for single molecules of Cz-TRZ series, verifying the use of these calculations for the emission wavelength prediction. Considering molecular environment of luminophores within QM/MM and QM/EFP methods allowed us to model inhomogeneous broadening of the emission spectra; impact of long-range corrected functionals was revealed. The results obtained provide useful tips for computational studying of the structure-property relationships for TADF luminophores and semiquantitative prediction of their properties. We anticipate that it will stimulate rational design of promising TADF luminophores for doped and non-doped OLEDs.
Добавил в систему: Доминский Дмитрий Игоревич

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