Numerical Analysis and Hole Transport Layer Optimization of Lead-Free Methyl Ammonium Tin (Sn) Iodide (MASnI3) Perovskite Solar Cell Using SCAPS 1D

Abstract

Perovskite Solar Cell is a technology that is affordable and weather-friendly, but it still faces a number of significant obstacles to commercial deployment, including toxicity (lead-base), long-term operating stability, and up scaling to large-area modules. To overcome these obstacles, an optimization strategy is required, which involves analysing their behaviour using various materials and device engineering techniques to decrease recombination and increase stability. Among the critical layers influencing device performance, hole transport layer (HTL) plays a pivotal role in charge extraction, energy level alignment, and overall stability. In this study, we employed the Solar Cell Capacitance Simulator (SCAPS-1D) and numerically investigated and optimized various HTL materials for planar perovskite solar cells. Based on recent literature, HTLs candidates including GO, CuO, CuSCN, and CBTS were modeled and compared in terms of their impact on key device parameters such as open-circuit voltage (Voc), short-circuit current density (Jsc), fill factor (FF), and power conversion efficiency (PCE). The Simulations revealed that inorganic HTL materials not only enhance efficiency but also improve stability compared to conventional organic materials. The results indicate that reducing interfacial defect densities and optimizing band alignment are essential for maximizing performance. This study provides a valuable framework for guiding experimental efforts toward HTL engineering in PSCs and highlights the power of numerical simulation in accelerating perovskite device optimization. The simulated solar cell was designed in the form whereby thin Fluorine-doped Tin Oxide (FTO) served as protective glass layer, Titanium Dioxide TiO2 as electron transport layer (ETL), and Methyl ammonium Tin Iodide (MASnI₃) as perovskite absorber layer, with different HTLs such as GO, CuO, CuSCN and CBTS. Among the configurations FTO/TiO2/MASnI3/CBTS was identified as the optimal structure to achieve the highest performance with suitable values. The Simulation results demonstrated a maximum PCE of 37.83% with Voc = 1.26V, Jsc= 34.20mA/cm², and FF = 87.89%. The design offers a sustainable, high-performance alternative to lead-based and the results obtained from the configurations were compared to various prior studies.

Keywords: Lead-free perovskite, MASnI₃, CBTS, SCAPS-1D, hole transport layer.