Unlocking the Potential of Emerging SrZrSe3 Solar Cells with Diverse Inorganic Metal Sulfide Hole Transport Layers

SrZrSe₃ chalcogenide perovskites are being considered as an alternative to lead halide perovskite due to their promising optoelectronic properties. Nevertheless, choosing an hole transport layer (HTL) with optimal band alignment, superior carrier mobility, and low cost remains crucial for stable and efficient solar cells. In this regard, a series of inorganic metal sulfide HTLs such as FeS₂, WS₂, TiS₂, HfS₂, TaS₂, and NiS₂ is proposed to unveil its potential for novel SrZrSe₃ absorber via SCAPS-1D by varying the key parameters of electron transport layer, absorber, and HTLs respectively. Interestingly, optimizing their properties boosts the built-in potential up to 1.06 V, resulting in effective separation and transportation of charge carriers toward their respective contacts. Furthermore, it increases absorption up to ≈6.5% by extending the absorption range toward the NIR region (700–850 nm) in all the solar cells. Finally, maximum power conversion efficiency of 21.77, 26.78, 27.60, 27.65, 27.63% with J_SC of ≈29.3 mA cm⁻² and less energy loss of ≈0.3 V for FeS₂, WS₂, TiS₂, HfS₂, TaS₂, and NiS₂ solar cells is accomplished. Thus, this work highlights the potential of SrZrSe₃ solar cells with inorganic metal sulfide HTLs and sets the stage for its efficient fabrication.