Study the Performance of Bi 2 S 3 ‑Based Solar Cells with various Electron Transport Layers: A Numerical Investigation using DFT and SCAPS-1D

Due to increase in demand of renewable energy, the new earth abundant, nontoxic, and stable material require for photovoltaic (PV) development. In this point of view, the Bi2S3 compound semiconductor have gained a lot of attention as a new absorber layer for thin film photovoltaic applications. In this work, Quantum Espresso (QE) Burai was used to carry out density functional theory (DFT) for Bi2S3 to optimize and calculate its structural, electronic band structure, and density of states (DOS). The calculated bandgap of the Bi2S3 absorber layer using the PBE approach of QE was 1.25 eV. Additionally, a Bi2S3-based solar cell structure (ITO/ETL/ Bi2S3/Au) was designed in SCAPS-1D with four (CdS, ZnS, SnS2, In2S3) different electron transport layers (ETL). In this structure, ZnS shows the best ETL after optimization with a maximum efficiency of 25.21%. The effect of the ETL and absorber thickness, shunt, series resistance, and operating temperature was evaluated for all four ETL layers, along with their corresponding recombination rate, generation rate, current density−voltage, capacitance−voltage, and quantum efficiency characteristics, which were also calculated using SCAPS-1D.