Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells
Bibliographic record
Abstract
One of the major and unique components of dye-sensitized solar cells (DSSC) is the iodide/triiodide redox couple. Periodic density-functional calculations have been carried out to study the interactions among three different components of the DSSC, i.e. the redox shuttle, the TiO(2) semiconductor surface, and nitrogen containing additives, with a focus on the implications for the performance of the DSSC. Iodide and bromide with alkali metal cations as counter ions are strongly adsorbed on the TiO(2) surface. Small additive molecules also strongly interact with TiO(2). Both interactions induce a negative shift of the Fermi energy of TiO(2). The negative shift of the Fermi energy is related to the performance of the cell by increasing the open voltage of the cell and retarding the injection dynamics (decreasing the short circuit current). Additive molecules, however, have relatively weaker interaction with iodide and triiodide.
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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 | 0.001 | 0.004 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".