Designing Polymers for Photovoltaic Applications Using ab Initio Calculations
Bibliographic record
Abstract
This article evaluates the efficiency of density functional theory calculations when used in conjunction with Scharber’s model to predict the power conversion efficiency of organic solar cells. Thirty polymers were investigated, and their calculated electronic properties were assessed against their reported experimental values. The energy level calculations have a relatively small standard deviation of about 0.2 eV after a correction for a systematic overestimation. The optical band gap and the open-circuit voltage are obtained within an accuracy of 0.09 eV and 0.10 V, respectively. Also, the model provides an indication of the maximum value for the short-circuit current and an interesting guiding tool to identify promising suitable polymers to reach high power conversion efficiencies. After validating the present numerical approach against known devices, new polymers that could reach a power conversion efficiency ranging from 8 to 11% are presented.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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) | 0.000 | 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 teacher head, 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".