Numerical Modeling and DFT Study for a CsPbCl3 Lead-Based Perovskite Solar Cell Using Zn-Doped Cu2O as HTL

In recent years, inorganic perovskite solar cells have attracted increasing interest in the field of photovoltaics. This study focused on the optimization of these cells using CsPbCl₃ as the absorber material through extensive simulations using SCAPS-1D software. In addition, first-principles calculations were performed using density functional theory (DFT) to explore the properties of CsPbCl₃, such as its structure, energy band, total and partial density of states, and their optical properties. Different ETL layers, such as C₆₀, ZnSe, PCBM, SnO₂ and WS₂, and an inorganic HTL composed of zinc-doped Cu₂O (7%), were evaluated. The results showed that using SnO₂ as the ETL yielded the best performance. The study also examined the impact of various critical parameters, such as the thickness and defect density of the absorber layer, donor doping density in this layer, series and shunt resistances, metal work function, and operating temperatures, on the overall cell performance. The optimum device configuration, FTO/SnO₂/CsPbCl₃/Cu₂O: Zn(7%)/Au, showed a PCE of 24.23%, FF of 88.45%, V_OC of 1.567 V, and J_SC of 17.48 mA/cm². The results underline the crucial importance of CsPbCl₃ for optical applications, particularly in solar energy conversion, highlighting the considerable potential of this material.

Graphical Abstract