Numerical simulation analysis towards the effect of charge transport layers electrical properties on cesium based ternary cation perovskite solar cells performance

Abstract

In the present study, the device modeling of inverted architecture based on ITO/HTL/perovskite absorber/ETL/Ag was performed using a one-dimensional solar cell capacitance simulation (SCAPS-1D) program. Initially, device performance was evaluated with the experimental reported structure (NiOx/Csx(MA0.17FA0.83)1-xPb(I0.83Br0.17)3/PCBM) to extract optimum parameters of each layer. Then, further optimization was carried out using a comparative study of six hole transport layers (HTLs) and six electron transport layers (ETLs). Among the investigated ETLs and HTLs, CuI (HTL) and CdZnS (ETL) were chosen due to their better performance. In addition, the parameters of the perovskite layer, such as thickness variation, defect density, and defect energy level, have been optimized to analyze the device performance. Similarly, doping concentrations of the perovskite, CuI, and CdZnS were varied, and their influence on device performance was examined. Results revealed that for an efficient inverted PSC design, a thickness of 600 nm of the perovskite is suitable. Moreover, the best-optimized values for defect density and defect energy level were found as 2.6 × 1013 cm−3 and 0.1 eV, respectively. Similarly, doping concentrations of 1017 cm−3 for the absorber, 1020 cm−3 for the CuI and CdZnS are the best-optimized values. With these optimized values, our results demonstrated a PCE of 22.99%.