Strategies to Enhance the Efficiency of Cu3BiS3-Based Photovoltaic Devices: Simulation Insights and Buffer Layer Engineering

Cu3BiS3 (CBS) is a promising p-type absorber known for its stability, nontoxicity, and noncritical elements. However, CBS-based photovoltaic (PV) devices currently exhibit power conversion efficiencies (PCEs) that significantly lag behind those of established PV technologies. This study explores the enhancement of CBS-based PV devices through SCAPS-1D simulations, examining the effects of different buffer layers (CdS, ZnS, and ZnOS) and transparent conductive oxides (TCOs) on device performance. Our findings show that a ZnOS buffer layer improves substantially the PCEs due to its superior band alignment with CBS. Moreover, by fine-tuning the properties of each layer, we demonstrate a potential efficiency increase up to 20.07%. These results highlight CBS's potential to create efficient, sustainable PV cells and provide a framework for further experimental and theoretical advancements.