Carbon nanomaterials (graphene, carbon nanotubes, and graphene oxide) have potential applications for optoelectronics, thanks to their superior electronic and optical characteristics. The remarkable stability of carbon-based perovskite solar cells (PSCs) has attracted significant attention. Herein, a fluorine-doped carbon nanotube (F-CNT) is incorporated into the PSCs as a hole-transporting layer (HTL) in between methylammonium lead iodide (MAPbI) and the rear electrode to develop an effective MAPbI/HTL interface. The F-CNT bridges both the MAPbI film and the Au electrode and promotes photocarrier extraction and transportation between the two layers. The article presents a simulation-driven optimization approach for the development of efficient CNT-based PSCs. Many factors, such as the total defect density of the perovskite, the shallow acceptor density of the F-CNTs film thickness, the perovskite thickness, parasitic resistances, and temperature, have been studied using SCAPS-1D simulations. Utilizing the photovoltaic software SCAPS-1D, we simulated defect states and interfaces to approximate a realistic perovskite device in our analyses. The CNT-based PSC with an architecture of FTO/TiO/MAPbI/F-CNTs/Au achieved an outstanding power conversion efficiency (PCE) of 26.91%, with a fill factor (FF) of 84.23%.
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