Selection of a compatible electron transport layer and hole transport layer for the mixed perovskite FA0.85Cs0.15Pb (I0.85Br0.15)3, towards achieving novel structure and high-efficiency perovskite solar cells: a detailed numerical study by SCAPS-1D

Abstract

The first and foremost intent of our present study is to design a perovskite solar cell favorable for realistic applications with excellent efficiency by utilizing SCAPS-1D. To ensure this motive, the detection of a compatible electron transport layer (ETL) and hole transport layer (HTL) for the suggested mixed perovskite layer entitled FA_0.85Cs_0.15Pb (I_0.85Br_0.15)₃ (MPL) was carried out, employing diver ETLs such as SnO_2, PCBM, TiO₂, ZnO, CdS, WO₃ and WS₂, and HTLs such as Spiro-OMeTAD, P3HT, CuO, Cu₂O, CuI, and MoO_3. The attained simulated results, especially for FTO/SnO₂/FA_0.85Cs_0.15Pb (I_0.85Br_0.15)₃/Spiro-OMeTAD/Au, have been authenticated by the theoretical and experimental data, which endorse our simulation process. From the detailed numerical analysis, WS₂ and MoO₃ were chosen as ETL and HTL, respectively, for designing the proposed novel structure of FA_0.85Cs_0.15Pb (I_0.85Br_0.15)₃-based perovskite solar cells. With the inspection of several parameters such as variation of the thickness of FA_0.85Cs_0.15Pb (I_0.85Br_0.15)₃, WS_2, and MoO₃ including different defect densities, the novel proposed structure has been optimized, and a noteworthy efficiency of 23.39% was achieved with the photovoltaic parameters of V_OC = 1.07 V, J_SC = 21.83 mA cm⁻², and FF = 73.41%. The dark J–V analysis unraveled the reasons for the excellent photovoltaic parameters of our optimized structure. Furthermore, the scrutinizing of QE, C–V, Mott–Schottky plot, and the impact of the hysteresis of the optimized structure was executed for further investigation. Our overall investigation disclosed the fact that the proposed novel structure (FTO/WS₂/FA_0.85Cs_0.15Pb (I_0.85Br_0.15)₃/MoO₃/Au) can be attested as a supreme structure for perovskite solar cells with greater efficiency as well as admissible for practical purposes.