研究目的
To establish an efficient descriptor-tuning methodology for the range-separated (RS) and screened range-separated (SRS) functionals with only one single-point calculation to predict the absorption energies of the lowest excited singlet state (EVA(S1)) and the energy difference between the lowest excited singlet and triplet states (ΔEST) for charge transfer (CT)-type TADF emitters.
研究成果
The study concludes that the LOL-tuned RS functional can reliably describe the CT transition in TADF molecules, especially for those with a HOMO much more widely distributed over the molecule than the LUMO. The S1 state with a higher dipole moment and a smaller overlap between the hole and electron density is found to be conducive to solid-state solvation-enhanced (SSSE)-TADF. The study recommends using methods that can capture the dielectric screening effect for theoretical investigations to accurately estimate the practical performance of TADF emitters in OLED devices.
研究不足
The study acknowledges the difficulty in performing IP-tuning or PCM-IP-tuning for a real system, such as a doped thin film, in a hybrid quantum mechanics/molecular mechanics (QM/MM) study due to the large computational demand. The LOL-tuning scheme, while efficient, may result in the underestimation of excitation energies due to its insensitivity to geometric changes.
