Side-Chain-Modulated Charge Transport Polarity in Curved <i>Ortho</i> -Benzodipyrrole-Based Acceptors for High-Performance Organic Photovoltaics and Transistors
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Achieving efficient and polarity-controllable charge transport remains a key challenge in the molecular design of nonfullerene acceptors (NFAs) for high-performance organic photovoltaics (OPVs) and organic field-effect transistors (OFETs). Here, we report two A–D–A-type NFAs, CB i Ph and CB o Ph featuring 4-hexylphenyl side chains strategically introduced at the concave and convex regions of a C-shaped ortho -benzodipyrrole ( o -BDP) core, respectively. This side-chain engineering enables precise control of the molecular packing and charge-transport polarity. CB i Ph, with bay-region substitution, exhibits hole-dominant transport with a high OFET μ h of 0.59 cm 2 V –1 s –1, due to its enhanced hole transfer integral associated with its triarylamine-based central core, along with its small energetic disorder for hole transport. In contrast, CB o Ph adopts a unique 3D grid-like packing motif that facilitates isotropic electron transport, delivering a high electron mobility of 0.24 cm 2 V –1 s –1, driven by its larger electron transfer integral ( V e > V h ). This favorable charge-transport property translated into a high power conversion efficiency (PCE) of 15.98% in PM6:CB o Ph OPVs, which was further enhanced to 17.24% upon incorporation of Y6–16 as a third component. These results demonstrate that rational side-chain engineering of o -BDP-based NFAs provides a powerful strategy to tune molecular packing and control the charge-transport polarity.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 source (direct Gemma or distilled Codex), 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".