A Comprehensive Computational Photovoltaic Study of Lead-free Inorganic NaSnCl₃-based Perovskite Solar Cell: Effect of Charge Transport Layers and Material Parameters

Lead-free all-inorganic halide perovskite solar cells (PSCs) have emerged as a promising alternative to toxic lead-based solar cells and organic solar cells, which have limited stability. This work explores such a PSC with sodium tin chloride (NaSnCl₃) as the absorber, due to its significant potential for optoelectronic applications. To investigate this potential, a comprehensive computational analysis of NaSnCl₃-based solar cells is performed using the one-dimensional solar cell capacitance simulator (SCAPS -1D). Simulations are performed for device structures with front contact/Indium Tin Oxide (ITO)/electron transport layer (ETL)/NaSnCl₃/hole transport layer (HTL)/back contact configuration, where TiO₂, SnS₂, IGZO, ZnSe, CdS, GaSe, ZnSnN₂, WS₂, PCBM, STO, and CSTO are utilized as ETLs and CNTS, GO, Mg-CuCrO₂, Spiro-OMeTAD, CdTe, GaAs, MoTe₂, BaSi₂, and P3HT are utilized as HTLs. Based on the obtained power conversion efficiency (PCE), six best ETL-HTL combinations with SnS₂, STO, WS₂, IGZO, ZnSe and CSTO as ETLs and MoTe₂ as HTL are chosen for further analysis. The effects of different material and device parameters, such as thickness and doping density; effective density of states; bulk and interface defects; series and shunt resistance; and operating conditions, such as temperature and light intensity are investigated. Using the optimized material parameters, SnS₂ ETL and MoTe₂ HTL-based solar cell show the best performance with open circuit voltage, Voc = 1.196V, short circuit current density, Jsc = 35.82 mA/cm², fill factor, FF = 89.72% and PCE = 38.42%. This detailed study provides valuable insights for the fabrication of high efficiency NaSnCl₃-based solar cells.