Numerical investigation of perovskite solar cells: impact of TCO selection and absorber layer properties using SCAPS-1D

Abstract A comprehensive SCAPS-1D numerical analysis of perovskite solar cells using various transparent conductive oxide (TCO) front contacts in the Au/Spiro-OMeTAD/MAPbI 3 /TiO 2 /TCO device architecture is presented in this work. In contrast to previous simulation studies that mostly use traditional FTO or ITO electrodes, this work compares and contrasts nine TCO materials (ZnO, BZO, MoO 3 , FTO, ITO, IZO, MZO, AZO, and GZO) in order to clarify how interfacial energetics and front-contact material selection affect device performance. Across all TCO configurations, the effects of bandgap energy, absorber thickness, and defect density are methodically examined. The findings show that the best performance for the structures under investigation is obtained with an absorber thickness of 1.2 μm and a defect density of 1.0 × 10 12 cm −3 . Devices based on MoO 3 , AZO, and GZO show the best simulated efficiencies among the materials under study; the MoO 3 -based configuration reaches a maximum efficiency of 27.80%. Despite having a lower intrinsic conductivity than traditional TCOs, MoO 3 ‘s advantageous band alignment with TiO 2 and MAPbI 3 results in improved charge separation and less interfacial recombination in the simulated device. Therefore, rather than its bulk conductivity, MoO 3 ‘s interfacial electronic properties are responsible for the performance boost. This work offers practical insights for future experimental realization and hybrid electrode design, highlighting the significance of front-contact engineering beyond traditional FTO/ITO electrodes and offering theoretical design guidelines for alternative TCOs and interfacial layers in high-performance perovskite solar cells.