Numerical Analysis and Performance Enhancement of the Polymeric Hole Transport Layers Based on the CH ₃ NH ₃ PbI 3– x Cl x Mixed-Halide Perovskite Solar Cells

In this study, we conducted numerical analysis and performance enhancement of the mixed halide-based perovskite solar cells (PSCs) of the ITO/ZnO/PCBM/CH 3 NH 3 PbI 3– x Cl x /P-HTMs/Au device structure using the Solar Cell Capacitance Simulator in 1D, which utilized polymeric hole-transporting materials as buffer layers of the devices, including P3HT, PEDOT:PSS, PTAA, and Spiro-OMeTAD, to enhance the performance and stability perspective due to the polymeric morphological and crystalline structure. An active layer consists of both iodide (I – ) and chloride (Cl – ) anions (CH 3 NH 3 PbI 3– x Cl x ) in PSCs. The optoelectronics and crystal morphology properties of the perovskite material affected the doping value “x” of the chlorine contained. Here, our investigation reveals that the optoelectronic properties of the mixed-halide perovskite serve as an absorber by incorporating 6.7% Cl – into the pristine solution of CH 3 NH 3 PbI 3 perovskite, as the composition of the CH 3 NH 3 PbI 2.8 Cl 0.2 active layer, which affects the device’s performance, compared to the pristine and employed selective polymeric hole transport layer as a buffer layer. The parameters of the buffer layer, including thickness, carrier concentration, parasitic resistance, and operating temperature, are characterized, and the recorded optimal performance values for each device are as follows: P3HT achieved a maximum efficiency of 22.62%, PEDOT:PSS reached 22.88%, PTAA recorded 27.28%, and the champion efficiency reached 27.58%. The fill factor, which exceeded 83.83%, was recorded using Spiro-OMeTAD as a buffer layer. While it has excellent hydrophobic properties and thermal stability, it maintains a high V OC even as temperatures fluctuate. Polymer materials hold significant potential for future commercialization due to their ease of manufacturing, effectiveness, and compatibility with other materials. The results are compared to previous work and validated with CH 3 NH 3 PbI 3, enhancing the high-performance potential of the mixed-halide CH 3 NH 3 PbI 3– x Cl x for architectural design during fabrication.