Comprehensive analysis of heterojunction compatibility of various perovskite solar cells with promising charge transport materials

Abstract The allure of perovskite solar cells (PSCs), which has captivated the interest of researchers, lies in their versatility to incorporate a wide range of materials within the cell’s structure. The compatibility of these materials plays a vital role in the performance enhancement of the PSC. In this study, multiple perovskite materials including FAPbI3, MAGeI3 and MASnI3 are numerically modelled along with the recently emerged kesterite (CBTS, CMTS, and CZTS) and zinc-based (ZnO and CdZnS) charge transport materials. To fully explore the potential of PSCs and comprehend the interplay among these materials, a total of 18 PSC structures are modeled from different material combinations. The impact of band gap, electron affinity, absorption, band alignment, band offset, electric field, recombination rate, thickness, defects, and work function were analyzed in detail through a systematic approach. The reasons for varying performance of different PSCs are also identified. Based on the simulated results, the most suitable charge transport materials are CdZnS/CMTS for FAPbI3 producing a power conversion efficiency (PCE) of 22.05%, ZnO/CZTS for MAGeI3 with PCE of 17.28% and ZnO/CBTS for MASnI3 with a PCE of 24.17%.