SCAPS Empowered Machine Learning Modelling of Perovskite Solar Cells: Predictive Design of Active Layer and Hole Transport Materials
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Bibliographic record
Abstract
Recently, organic–inorganic perovskites have manifested great capacity to enhance the performance of photovoltaic systems, owing to their impressive optical and electronic properties. In this simulation survey, we employed the Solar Cell Capacitance Simulator (SCAPS-1D) to numerically analyze the effect of different hole transport layers (HTLs) (Spiro, CIS, and CsSnI3) and perovskite active layers (ALs) (FAPbI3, MAPbI3, and CsPbI3) on the solar cells’ performance with an assumed configuration of FTO/SnO2/AL/HTL/Au. The influence of layer thickness, doping density, and defect density was studied. Then, we trained a machine learning (ML) model to perform predictions on the performance metrics of the solar cells. According to the SCAPS results, CsSnI3 (as HTL) with a thickness of 220 nm, a defect density of 5 × 1017 cm−3, and a doping density of 5 × 1019 cm−3 yielded the highest power conversion efficiency (PCE) of 23.90%. In addition, a 530 nm-FAPbI3 AL with a bandgap energy of 1.51 eV and a defect density of 1014 cm−3 was more favorable than MAPbI3 (1.55 eV) and CsPbI3 (1.73 eV) to attain a PCE of >24%. ML predicted the performance matrices of the investigated solar cells with ~75% accuracy. Therefore, the FTO/SnO2/FAPbI3/CsSnI3/Au structure would be suitable for experimental studies to fabricate high-performance photovoltaic devices.
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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 it