Abstract
An efficient computational protocol suitable for both solutions and solid films can accelerate the development of efficient thermally activated delayed fluorescence (TADF) emitters aimed at practical application in organic light-emitting diodes (OLEDs). By employing the localized orbital locator (LOL), we establish an efficient descriptor-tuning methodology for the range-separated (RS) and screened range-separated (SRS) functionals with only one single-point calculation. This scheme provides good predictions for 28 charge transfer (CT)-type TADF emitters. Moreover, in comparison to the experimental data, the scheme presents a mean absolute deviation of 0.09 eV for the absorption energies of the lowest excited singlet state (EVA(S1)) in polarizable continuum model (PCM) solution and of 0.10 eV for the energy difference between the lowest excited singlet and triplet states (ΔEST) under static solid-state polarization. Importantly, our results indicate that a significantly polarized S1 is key to realizing th...
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