Harnessing the potential of Dion-Jacobson perovskite solar cells: Insights from SCAPS simulation techniques

Although perovskite solar cells (PSCs) have shown considerable advancement in recent years, their extensive usage is hindered by the major challenge of ensuring long-term stability. However, the enhanced stability of 2D-structure Dion-Jacobson (DJ) phase halide perovskites makes them a promising alternative to the traditional 3D perovskites, suggesting potential for broader application. In this numerical simulation, bulky organic ammonium spacer pentamethylenediamine (PeDA) was incorporated into DJ perovskite films with four different layer numbers (n = 3, 4, 5, and 6), which correspond to PeDAMA2Pb3I10, PeDAMA3Pb4I13, PeDAMA4Pb5I16, and PeDAMA5Pb6I19, respectively. Various parameters were adjusted to assess their impact on device performance. A current density–voltage (J-V) characterization was conducted for each value of n to compare their efficiencies. The number of layers was found to significantly influence efficiency, with the highest performance achieved at n = 6, resulting in an open-circuit voltage (VOC) of 1.27 V, a short-circuit current density (JSC) of 22.83 mA/cm2, a power conversion efficiency (PCE) of 21.17%, and a fill factor (FF) of 72.72%. These results demonstrate the potential of DJ perovskite solar cells with PeDA spacers as stable and efficient alternatives for photovoltaic applications.