Simulation Study of Electronic Band Diagram Engineering and Electrical Parameters to Boost the Photovoltaic Performance of Novel Rb2PtI6 Double Perovskite Solar Cell

It was shown recently that the double perovskite Rb2PtI6 exhibits excellent electronic and optical properties that are relevant for photovoltaic applications in particular. Herein, we report deep simulation results of a novel high-performance lead-free halide double perovskite solar cell (PSC) with the architecture FTO/ZnSe/Rb2PtI6/MoSe2/C. The thicknesses of all layers such as: FTO, hole transport layer (HTL), Rb2PtI6 absorber and electron transport layer (ETL) for the device were optimized. The role of electronic band diagram engineering is demonstrated to be essential for the photovoltaic performance of the solar cell. Moreover, the effects of capacitance (C-V), Mott–Schottky (M-S) characteristics, generation and recombination rates, series resistance (𝑅𝑠 ) and shunt resistance (𝑅𝑠ℎ) on the current-voltage characteristics (J-V), and quantum efficiency (QE) are analyzed. Our obtained results shows that this best proposed Rb2PtI6-based device can serve as a potential eco-friendly high efficiency solar cell candidate due to the chemical stability and non-toxicity of its active layer. The best obtained efficiency 𝑃𝐶𝐸 reaches 20.54 %, with short circuit current density 𝐽𝑆𝐶 of 34.41 𝑚𝐴/𝑐𝑚2 , open circuit voltage 𝑉𝑜𝑐 of 0.79 𝑉 and fill factor 𝐹𝐹 of 75.8 % compared to the initial 𝑃𝐶𝐸 of 12.94 %. To validate our results, we compared the simulation outcomes with other similar double PSC cells previously published. Good agreement is obtained with experimental and simulation studies.