CH3NH3Pb1−xCuxI3-based solar cell: Numerical study and optimization with different inorganic hole transport layers

Doping the absorber hybrid perovskite open a wide research area to improve stability and decreasing toxicity, this brings the solar cell closer to the market and commercialization. The objective of the present study is to examine and refine a solar cell comprising an active lead halide perovskite layer, in which Pb has been partially substituted with Cu. This substitution has occurred on a scale of 2 %. The first step of this work involved validating our calculations by comparing them with experimental results reported in the literature. This comparison included current density-voltage (J-V) characteristics, external quantum efficiency (EQE), and photovoltaic parameters of cells with the structure FTO/TiO₂/perovskite/Spiro-OMeTAD/Au. The simulations showed high similarity with experimental results when Spiro-OMeTAD is used as HTL, with a power conversion efficiency (PCE) of 11.8 %.Then, the influence of replacing Spiro-OMeTAD with several HTL such as CuSCN, Cu₂O, and CuI, as well as the effect of physical parameters of the absorber layer such as the defect density (N_t), thickness (d), radiative recombination coefficient (B_rad), doping concentration (N_A and N_D), series (R_s), and shunt (R_sh) resistance on the device performance was investigated, in addition to operating temperature effect. According to simulation results, Cu₂O as the HTL provides the best performance. The optimal physical parameters for the absorbent layer were found to be N_t=10¹³ cm⁻³, d = 1 µm, B_rad=10⁻¹⁶ cm³/s, N_A=10²⁰ cm⁻³, N_D=10⁹ cm⁻³, R_s=0 Ω.cm², and R_sh=6000 Ω.cm² resulting in a PCE of 26.92 %.