Numerical simulation and optimization of a CsPbI-based perovskite solar cell to enhance the power conversion efficiency

In this study, we investigated the potential of CsPbI 3 as an absorber material to be used in perovskite solar cells (PSCs). To optimize the device, we used TiO 2 as the electron transport layer and copper barium thiostannate (CBTS) as the hole transport layer in the CsPbI 3 -based PSC, and employed SCAPS-1D software. We initially tested 10 different back metal contacts (BMCs) to identify the most suitable one for the primary device. After optimization of the BMC, the best-optimized device structure, ITO/TiO 2 /CsPbI 3 /CBTS/Ni, achieved a power conversion efficiency of 17.91%. We then evaluated the impact of the absorber thickness, acceptor density, and defect density on the device performance. We also analyzed the effect of changing the thickness, charge-carrier density, and defect density of the CsPbI 3 , TiO 2 , and CBTS layers, as well as the interfacial defect densities at the CBTS/CsPbI 3 and CsPbI 3 /TiO 2 interfaces, to further optimize device performance. This resulted in an improved efficiency of 19.06% for the ITO/TiO 2 /CsPbI 3 /CBTS/Ni device with HTL, compared to 18.17% without HTL. We also analyzed the impacts of operating temperature, series resistance, and shunt resistance on the final optimized device performance, as well as its capacitance-voltage, generation and recombination rate, current density-voltage ( J - V ), and quantum efficiency (QE) features. The results of these simulations provide valuable insights for the experimental fabrication of an efficient CsPbI 3 -based inorganic PSC. Herein, we used TiO 2 as the ETL and CBTS as the HTL in a CsPbI 3 -based PSC and optimized it using SCAPS-1D software, where the final optimization of the device gave a maximum PCE of 19.06%.