Atomic Level Resolution of Dye Regeneration in the Dye-Sensitized Solar Cell
Bibliographic record
Abstract
Two donor-acceptor organic dyes have been synthesized that differ only by a two-heteroatom change from oxygen to sulfur within the donor unit. The two dyes, (E)-3-(5-(4-(bis(4-(hexyloxy)phenyl)amino)phenyl)thiophen-2-yl)-2-cyanoprop-2-enoic acid (Dye-O) and (E)-3-(5-(4-(bis(4-(hexylthio)phenyl)amino)phenyl)thiophen-2-yl)-2-cyanoprop-2-enoic acid) (Dye-S), were tested in solar cell devices employing both I(3)(-)/I(-)-based and [Co(bpy)(3)](3+/2+) redox mediators. Power conversion efficiencies over 6% under simulated AM 1.5 illumination (1 Sun) were achieved in both electrolytes. Despite similar optical and redox properties for the two dyes, a consistently higher open-circuit voltage (V(oc)) was measured for Dye-S relative to Dye-O. The improved efficiency observed with Dye-S in an iodide redox mediator is against the commonly held view that sulfur atoms promote charge recombination attributed to inner-sphere interactions. Detailed mechanistic studies revealed that this is a consequence of a 25-fold enhancement of the regeneration rate constant that enhances the regeneration yield under open circuit conditions. The data show that a high short circuit photocurrent does not imply optimal regeneration efficiency as is often assumed.
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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 | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".