Hydrogen-Assisted Selenization for 300 °C Sb ₂ Se ₃ Solar Cells: Experimental and Computational Framework

High-temperature selenization (>400 °C) restricts Sb2Se3 cell compatibility with flexible substrates, while low-temperature processing suffers from incomplete selenization and unfavorable orientation. This study establishes a statistical modeling framework to enable rational optimization of hydrogen-assisted selenization (HAS) for 300 °C processing through correlation-driven analysis. Using texture coefficient factor (TCF) and carrier concentration as quantitative descriptors, Pearson correlation analysis revealed strong interdependencies among crystallographic orientation, electronic properties, and photovoltaic performance (r > 0.86), establishing orientation control as the dominant pathway for efficiency enhancement. The statistical framework successfully identified optimal processing conditions and guided parameter optimization through predictive modeling. Integrated SCAPS-1D simulations validated the statistical relationships, confirming that orientation-mediated carrier concentration enhancement drives performance improvements. Low-temperature HAS at 300 °C achieved a Jsc of 24.28 mA/cm2 and PCE of 4.8%, approaching the efficiency of conventional 400 °C processing while maintaining <2% degradation after 720 h oxygen exposure. A quadratic polynomial model (R2 = 0.958) was developed for rapid screening of processing conditions without full device fabrication. This integrated statistical-experimental approach demonstrates transferable methodology for data-driven semiconductor design, enabling Sb2Se3 photovoltaics on low-temperature flexible substrates.