Systematic Investigation of Core and Endcap Selection on the Development of Functional π-Conjugated Materials
Bibliographic record
Abstract
We investigate the optoelectronic properties of four new π-conjugated materials, which feature either a 3,4-ethylenedioxythiophene (EDOT) or an EDOT-flanked benzothiadiazole aryl core with two N-annulated perylene diimide (NPDI) or theobromine endcaps. Endcap selection was an important factor for the preferred molecular geometry, where the use of NPDI endcaps induced a dragonfly-type conformation and the use of theobromine endcaps promoted a corkscrew-like conformation. Electrochemically, the choice of aryl π-conjugated core was found to have a strong influence on the molecule’s highest occupied molecular orbital (HOMO) energy level, while the choice of endcap had a more profound effect on the lowest unoccupied molecular orbital (LUMO) energy level. Although the optical absorption profiles were generally dominated by endcap contributions, using the larger EDOT-flanked benzothiadiazole aryl core was found to decrease the optical energy band gap. Proof-of-concept organic photovoltaic (OPV) devices, using a PM6:Y6 bulk heterojunction (BHJ) photoactive layer, were fabricated using the four new π-conjugated materials as the cathode interlayer (CIL). The molecules featuring the EDOT aryl core ( A and B ) enabled OPV device power conversion efficiencies (PCEs) by around 12%, comparable to control devices using PDINN as the CIL, while those featuring the EDOT-flanked benzothiadiazole aryl core ( C and D ) obtained PCEs of 10.5%. The observed differences in OPV device performance were attributed to superior solubility and subsequent CIL film formation in the case of A and B, compared to C and D, which, in turn, led to improved contact between the Ag top electrode and the BHJ photoactive layer.
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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".