It is crucial to find a good material as a hole transport layer (HTL) to improve the performance of perovskite solar cells (PSCs), devices with an inverted structure. Polyethylene dioxythiophene-poly (styrene sulfonate) (PEDOT:PSS) and inorganic nickel oxide (NiOx) have become hotspots in the study of hole transport materials in PSCs on account of their excellent properties. In our research, NiOx and PEDOT: PSS, two kinds of hole transport materials, were prepared and compared to study the impact of the bottom layer on the light absorption and morphology of perovskite layer. By the way, some experimental parameters are simulated by wx Analysis of Microelectronic and Photonic Structures (wxAMPS). In addition, thin interfacial layers with deep capture levels and high capture cross sections were inserted to simulate the degradation of the interface between light absorption layer and PEDOT:PSS. This work realizes the combination of experiment and simulation. Exploring the mechanism of the influence of functional layer parameters plays a vital part in the performance of devices by establishing the system design. It can be found that the perovskite film growing on NiOx has a stronger light absorption capacity, which makes the best open-circuit voltage of 0.98 V, short-circuit current density of 24.55 mA/cm2, and power conversion efficiency of 20.01%.
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