Numerical optimization of inorganic p-Sb2Se3/n-ZrS2 heterojunction solar cells: achieving high efficiency through SCAPS-1D simulation

Abstract p-Sb2Se3 and n-ZrS2 materials show strong potential for cost-effective photovoltaic applications. This study presents a detailed numerical analysis of p-Sb2Se3/n-ZrS2 heterojunction solar cells using SCAPS-1D, focusing on how key parameters such as layer thickness, doping density, and bandgap have affected device performance. Critical photovoltaic metrics, such as built-in voltage (Vbi), carrier lifetime, depletion width (Wd), recombination rates, and photogenerated current, were examined. Our findings demonstrate that optimizing the p-Sb2Se3 absorber layer with a 1.0 eV bandgap, 5000 nm thickness, and doping density of 1020 cm-3 leads to a maximum efficiency of 32.14%, with a fill factor (FF) of 84.57%, short-circuit current density (Jsc) of 47.61 mA/cm², and open-circuit voltage (Voc) of 0.792 V. For the ZrS2 buffer layer, the best performance was achieved with a 1.2 eV bandgap, 200 nm thickness, and doping density below 1×10²⁰ cm⁻³. These optimized parameters significantly enhanced carrier separation and minimized recombination losses, leading to improved power conversion efficiency. In addition to theoretical optimization, this study emphasizes the practical potential of these materials for real-world applications. The combination of Sb2Se3 and ZrS2 offers a low-cost fabrication process suitable for scalable commercial solar cell production while maintaining high efficiency. These results underscore the viability of p-Sb₂Se3/n-ZrS2 heterojunctions as promising candidates for next-generation clean energy solutions.