Ambipolar Charge Transport of PCNTC-O and PCNTC-R Cocrystals Obtained Under 1:2 and 1:1 Ratios of Donor and Acceptor
Bibliographic record
Abstract
The efficiency of microelectronic devices depends greatly on the charge transport performance of organic semiconductors. The purpose of this work is to analyze the effect of donor-acceptor (D-A) cocrystals on the charge transport characteristics of organic semiconductors using the Marcus theory of electron transfer combined with kinetic Monte Carlo simulations. For two different cocrystals, sesquikis (benzene-1,2,4,5-tetracarbonitrile) 2-(1,3-benzothiazol-2-yl)-3-(pyren-1-yl)prop-2-eneni-trile(PCNTC-O) and ben-zene-1,2,4,5-tetracarbonitrile 2-(1,3-benzothiazol-2-yl)-3-(pyren-1-yl)pr-op-2-enenitrile(PCNTC-R) cocrystals, were investigated using 2-(benzo[d]-thiazol-2-yl)-3-(pyren-1-yl)acrylonitrile (Py-BZTCN) as the donor and 1,2,4,5-tetracyanobenzene (TCNB) as the acceptor mixed at 1:2 and 1:1 ratios, respectively. According to our calculations, PCNTC-O and PCNTC-R both exhibit bipolar charge transport behaviour with mobilities electron/hole attaining 0.0104/0.1252 and 0.0241/0.0598 cm2/Vs, respectively.
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How this classification was reachedexpand
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 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 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".