A comprehensive investigation involving numerous HTL and ETL layers to design and simulate high-efficiency Ca3AsI3-based perovskite solar cells

Abstract

A lot of people are interested in inorganic cubic Calcium-Arsenic-Iodide perovskites because of their unique electronic, structural, and visual properties. This research explores new hybrid perovskite solar cells (HPSCs) based on Calcium-Arsenic-Iodide (Ca3AsI3) with various wide-energy-gap chalcogenide electron transport layers (ETLs) (IGZO, ZnO, SnO2, and TiO2) and several hole transport layers (HTLs) (Sb2S3, P3HT, and CuO). Initially, the optimal ETL was selected, and its thickness was varied in the SCAPS-1D simulator to determine its impact on device performance. A detailed study was carried out on three devices (device-I (Al/FTO/ZnO/Ca3AsI3/Sb2S3/Ni), device-II (Al/FTO/ZnO/Ca3AsI3/P3HT/Ni), and device III (Al/FTO/ZnO/Ca3AsI3/CuO/Ni)) using the most promising ETL, which was ZnO. The effects of key parameters like doping concentration, layer depth, defect density, operating thermal level, and interface defect density were thoroughly investigated. Finally, a comprehensive investigation of several presented composite structures was conducted to establish the benchmark for the latest effective Ca3AsI3-based photocell. The top power conversion efficiency (PCE) achieved 29.12 % for the device −I, having a value of VOC 1.281 V, a value of JSC 25.387 mA/cm2, and a value of fill factor (FF) 89.48 %. In evaluation, PCEs of 26.39 % and 21.25 % were acquired for devices II and III, respectively. Furthermore, quantum efficiency (QE%), the electron hole, the generation, recombination rates, and series-shunt resistance characteristics were examined in detail. Therefore, the device-I exhibits great promise for integration into Ca3AsI3-based hybrid perovskite high-performance photovoltaic devices.