Simulation- and Experiment-Guided Design of Hole Transport Layers for Stable and Efficient All-Inorganic Sb ₂ (S,Se) ₃ Solar Cells

Antimony selenosulfide (Sb2(S,Se)3), as an emerging inorganic photovoltaic material, has garnered significant attention on account of its remarkable optoelectronic characteristics and stability. Spiro-OMeTAD is an organic material that is currently widely used as the hole transport layer (HTL) in Sb2(S,Se)3 solar cells. However, this material suffers from issues such as insufficient stability and relatively high cost. Therefore, the development of high-performance inorganic HTL alternatives has become a key focus of current research. In this study, the SCAPS-1D simulation tool was used to thoroughly examine the impacts of several inorganic HTL materials on the properties of Sb2(S,Se)3 devices, with a particular focus on crucial aspects such as HTL thickness, doping concentration, and operating temperature. The results demonstrate that molybdenum oxide (MoO3) exhibits promising potential as an HTL material. Specifically, the thickness of MoO3 has a minimal impact on device performance, while a doping concentration exceeding 1020 cm–3 enables an optimized single-junction all-inorganic Sb2(S,Se)3/MoO3 solar cell to attain a power conversion efficiency of 11.82%. The simulation study provides crucial theoretical guidelines and references for future research on efficient and stable HTL materials for Sb2(S,Se)3 photovoltaic devices.