Cs 2 PtI 6 Perovskite Solar Cells Reimagined: The Synergistic Role of MoS 2 Interlayer and Transport Layers Variability in Enhancing Performance

This study investigates the impact of layer configurations on the performance of Cs2PtI6 perovskite solar cells, focusing on the effects of incorporating a MoS2 interlayer and different electron transport layers (ETLs). Density function theory modeling and optical instigations were employed to validate the forward scattering mechanisms in the MoS2 nanosheets. Six configurations were meticulously analyzed under One Sun optical conditions, revealing significant variations in the power conversion efficiency (PCE). Results indicate that configuration (b), which integrates an MoS2 interlayer with a SnO2 ETL, achieved the highest performance metrics, boasting an experimental {{{{V}}}OC} of 1.02 V ± 0.1%, {{{{I}}}SC} of 25.02 mA ± 1.9%, FF of 73.2% ± 2.8%, and a PCE of 18.48% ± 0.9%. This configuration demonstrated an enhanced charge transport mechanism facilitated by the MoS2 interlayer, effectively reducing charge recombination losses and improving energy level alignment between the front electrode and the ETL. In contrast, configurations (e) and (f), which excluded the HTL and interlayer, exhibited significantly lower efficiencies, with PCE values of 10.81% ± 1.8% and 13.97% ± 0.6%, respectively, underscoring the detrimental effects of inadequate charge extraction pathways. Furthermore, the root-mean square error values, concerning numerically simulated data using SCAPS, are notably low for configurations (b) (0.78%) and (d) (0.22%), indicating robust agreement between experimental and simulated outcomes, validating the experimental methodologies employed.