Identifying Recombination Mechanisms in Sn-Based Perovskite/Electron-Transport Layer Interface in Perovskite Device using SCAPS-1D

Over the last few years, the nontoxic-material-based perovskite solar cells (PSCs) have gained wide attention. Still, they are not as highly efficient as Pb based, a necessary segment for excellent photovoltaic properties. The toxicity of certain elements, mainly lead, hinders commercial applications. In this work, the tin-based PSC's photovoltaic outcomes are quantitatively analyzed theoretically. The detailed comparison and the calculation of the device performance with various electron transport and active layers are studied in this article with a theoretical study of tungsten disulfide (WS₂) as an electron-transport layer (ETL). Moreover, in this article, the in-depth analysis of the carrier dynamics and the recombination at the ETL interface is explained, stating that traps are crucial in determining the perovskite device's performance. Also, the interfacial carrier flow's effect on various ETL's lowest unoccupied molecular orbital is explained with the conductivity of the overall device studied. In this simulation study, it is aimed to design a highly efficient and environmentally favorable device by analysis of the effect of traps or recombination mechanisms. Finally, the optimized power conversion efficiency of 27.46% with a fill factor of 82.36% with open-circuit voltage (V_OC) = 0.98 V and short-circuit current density (J_SC) = 33.92 mA cm⁻² is reported for the n–i–p planar device structure fluorine-doped tin oxide/WS₂/CH₃NH₃SnI₃/Spiro-OMeTAD/Au showing the potential to debut the commercialization industry.