In this study, experimental photovoltaic performance and numerical simulations are compared for perovskite solar cells devices with MoS 2 hybrid hole transporting layer (HTL) structure. Experimentally, it is established that the incorporation of MoS 2 with 2 mg/ml concentration effectively acts as a barrier to ion migration and minimizes the shunt contact. The optimum absorber thickness, defect density, and optimum MoS 2 thickness were theoretically evaluated and discussed by modeling the electrical characteristics of the cells using SCAPS-1D software, hence, the correlation of structural and morphologic tuning can be examined. The optimum absorber thickness of 400 nm and 363 nm was shown for simulation and experimental, respectively, meanwhile, the optimum MoS 2 thickness of 30 nm recorded in the simulation was agreed by an experimental thickness of 29 nm. Remarkably, the surface morphology of the perovskite layer with visible pinholes was observed and successfully concealed by the optimum MoS 2 concentration. The simulated HTL structure based on the optimized parameters showed an efficiency of 11.24%, and the hybrid-HTL structure showed a significant enhancement in the efficiency by up to 14.16%. Further validation via experiment, the efficiency of 8.3% and 9.5% was obtained for the HTL and hybrid-HTL structures, respectively. Thus, the results revealed that the structural and morphologic tuning can establish a beneficial guide for the optimization and fabrication of devices from the simulation and experimental perspectives.

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