Overcoming efficiency bottlenecks in ZrS₂ / GO perovskite solar cells: A theoretical exploration of MAPbI3 interlayer impact using SCAPS-1D simulation

One of the important factors in organic/inorganic solar cells is to have a large open circuit voltage for obtaining high power conversion efficiency. To achieve this aim, the effect of Methylammonium Lead Iodide (MAPbI3) on the parameters of zirconium disulfide (ZrS₂) /graphene oxide (GO) hetero-junction solar cells was examined theoretically using a Solar Cell Capacitance Simulator (SCAPS-1D). The insertion of the MAPbI3 layer between ZrS2 and GO layers in the solar cell has resulted in notable improvements in the open circuit voltage, Voc, from 0.55 V to 0.9 V, the power conversion efficiency, η, from 17% to 26% and short circuit current, Jsc, from 38.2 mA/cm2 to 38.3 mA/cm2, compared to the ZrS2/GO solar cells. These data indicate that GO/MAPbI3/ZrS2 solar cells exhibit longer carrier lifetimes due to the multiple junctions and band-gap variations between GO/MAPbI3 and MAPbI3/ZrS2 layers. Meanwhile, GO/ZrS2 solar cells lack these additional junctions and band-gap variations, leading to lower efficiency and open-circuit voltage due to less effective light absorption and increased carrier recombination with faster carrier dynamics. Additionally, the onset voltage of capacitance of GO/MAPbI3/ZrS2 solar cell was higher than GO/ZrS2 solar cell due to the energy levels of MAPbI3 layer that formed between ZrS2 and GO leading to an improvement in the open circuit voltage by around 80%. This latter finding has been confirmed by comparing the capacitance-frequency characteristics of the two solar cells. This work provides new insights into the synergistic effects of these materials, demonstrating how bandgap engineering and multiple junctions can significantly enhance solar cell performance.