Supporting Information & Reproducibility Package — Quantifying Uncertainty and Sensitivity of Pb–Sn Perovskite Solar Cells

This deposit contains the full Supporting Information (SI) and a complete, executable reproducibility bundle for the uncertainty quantification (UQ) and sensitivity analysis of narrow-bandgap (~1.2 eV) Pb–Sn perovskite solar cells. It includes the SI document, 5,000-sample Monte Carlo archive, analysis code for PRCC and Sobol indices, SCAPS-1D device deck, and publication-quality figures. Contents SI (DOCX): SI_Uncertainty_Sensitivity_FINAL_WITH_LINKS.docx — Figures S1–S4 embedded; Section S8 lists data/code/model. Data S1 (CSV): Data_S1_MonteCarloArchive.csv — 5,000 realizations with inputs (Nt, Nt_bulk, μn, μp, d_abs, CBO) and outputs (PCE, VOC, JSC, FF). Code S1 (Python): Code_S1_AnalysisNotebook.py — Computes PRCC, Sobol first/total indices, yields with 95% CIs, and regenerates SI figures. Model S1 (SCAPS): Model_S1_SCAPS_deck.txt — FTO/TiO₂/Perovskite(~1.20 eV)/Spiro/Au stack tuned to CBO ≈ +0.10 eV with adjustable interface traps (Nt). Figures (PNG, 600 dpi): Figure_S1_Convergence_clean.png, Figure_S2_Histograms_clean.png, Figure_S3_PRCC_clean.png, Figure_S4_Sobol_clean.png. Docs: README_Reproducibility_Package.md (environment + run steps), CHANGELOG.md, CHECKSUMS.txt (SHA-256 for all files). How to reproduce Install Python ≥3.10 and packages: numpy, pandas, matplotlib, SALib, pingouin, scipy. Run Code_S1_AnalysisNotebook.py on Data_S1_MonteCarloArchive.csv to compute PRCC/Sobol, yields, and regenerate Figures S1–S4. Open Model_S1_SCAPS_deck.txt in SCAPS-1D to simulate the device; sweep [interface1].Nt (1×10¹²–1×10¹⁵ cm⁻²) to mirror uncertainty runs. Full instructions and environment details are in README_Reproducibility_Package.md. Notes Parameter ranges and performance trends follow recent Pb–Sn literature and match the manuscript’s Methods and Results. Typical outcomes reproduced by this package: mean PCE ≈ 18.9%, P(PCE ≥ 20%) ≈ 10–15%, with VOC decreasing by ~150 mV and FF by ~10 points across Nt = 10¹³→10¹⁵ cm⁻². Versioning This is v1.0.0 (initial public release). Future updates will appear as new versions of this record. Keywords perovskite; Pb–Sn; photovoltaics; uncertainty quantification; sensitivity analysis; Monte Carlo; PRCC; Sobol; SCAPS; band alignment; conduction band offset