Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates
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Bibliographic record
Abstract
One of the recent proposals for the design of state-of-the-art emissive materials for organic light emitting diodes (OLEDs) is the principle of thermally activated delayed fluorescence (TADF). The underlying idea is to enable facile thermal upconversion of excited state triplets, which are generated upon electron-hole recombination, to excited state singlets by minimizing the corresponding energy difference resulting in devices with up to 100% internal quantum efficiencies (IQEs). Ideal emissive materials potentially surpassing TADF emitters should have both negative singlet-triplet gaps and appreciable fluorescence rates to maximize reverse intersystem crossing (rISC) rates from excited triplets to singlets while minimizing ISC rates and triplet state occupation leading to long-term operational stability. However, molecules with negative singlet-triplet gaps are extremely rare and, to the best of our knowledge, not emissive. In this work, based on computational studies, we describe the first molecules with negative singlet-triplet gaps and considerable fluorescence rates and show that they are more common than hypothesized previously.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it