Charge Transport in Ternary Charge‐Transfer Solid Solution Single Crystals
Bibliographic record
Abstract
Abstract The electronic effects of structural defects introduced through chemical doping are challenging to characterize in organic semiconductors, especially when measured in thin film devices where the performance is sensitive to structural heterogeneity. Here, a simple approach is presented to probe the roles of indirect and direct electronic coupling on charge transport in a series of compositionally varied charge‐transfer single crystals. In this system, carbazole (CBZ) is controllably substituted with N ‐methylcarbazole (NMCBZ) in the cocrystal formed between CBZ and 1,3,4,5,7,8‐hexafluoro‐11,11,12,12‐tetracyano‐2,6‐naphthoquinodimethane (F 6 TNAP), producing a series of single crystals with compositions that range between 0 – 50% CBZ replacement and preserve the structure type of the parent cocrystal. Gas‐phase electronic structure calculations predict that substitutional replacement of CBZ with NMCBZ introduces two competing effects: ( i ) strengthening of indirect coupling by increasing the average degree of charge transfer and ( ii ) weakening of direct exchange by increasing the distance between adjacent charge‐transfer π‐stacks. Charge transport measurements reveal an initial decrease in the mobility upon substitution of CBZ with NMCBZ, rationalized by a combination of hole‐trapping and weakened direct coupling with increasing NMCBZ content. Critically, these results demonstrate the potential for solid solutions to offer insight into charge transport mechanisms and their chemical tunability in molecular electronic materials.
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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 | 0.000 | 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) | 0.001 | 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".