Exploring the impact of spacers in novel indole-based D–π–D–A dyes for high-efficiency DSSCs: A DFT/TD-DFT stud
Bibliographic record
Abstract
Population growth and economic development have led to an increase in global energy consumption. Solar energy, a major renewable source, is essential to meeting human energy needs. This study, four new organic dyes (A1–A4) with a D–π–D–A structure using DFT and TD-DFT techniques for their potential application in dye-sensitized solar cells (DSSCs). The impact of π-bridge modifications of the A0 (reference molecule) on the structural, photovoltaic, optical and electronic properties was analyzed. The dyes showed band gaps (Egap) ranging from 2.4 to 3.5eV and absorption wavelengths (λ) from 420.16 to 627.4nm. Results suggest that the modification of the π-bridge of dye A0 enhanced intramolecular charge transfer (ICT). and improved hole injection. Theoretical open-circuit voltages (Voc) varied between 1.15 and 2.36 eV, while light harvesting efficiency (LHE) values ranged from 0.80 to 0.93. This study could effectively assist chemists in the synthesis of efficient dyes for DSSCs.
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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) | 0.002 | 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".