Performance enhancement of TMDs-based solar cells: a comparative study of MoS₂, WS₂, WSe₂, and MoSe₂ for higher efficiency

With the rising concern for renewable energy, more research is being done on solar cells composed of 2D materials, which are known for their great scalability and absorption efficiency. The potential of transition metal dichalcogenides (TMDs) materials—MoS₂, WS₂, WSe₂, and MoSe₂, as absorbers to improve solar cell performance in addition to the CZTSSe as another absorber companion has been examined in this study. This study focuses on an inverted solar cell configuration, that incorporates a CZTSSe absorber layer material combined with TMD material with three different types of electron transport layers (ETLs), along with a single material for hole transport layer (HTL). The optimized structure with the inverted structure of Zn₃P₂/CZTSSe/MoS₂/ZnO, with MoS₂ as the absorber layer and ZnO as the ETL, Zn₃P₂ as HTL had a high-power conversion efficiency (PCE). The optimization of the inverted structure, considering a comparative analysis series of various 2D materials, intermediate layer optimization and thickness and temperature optimization has been discussed. The results indicate a PCE of 32.85%, an open-circuit voltage (V open ) of 1.2015 V, a fill factor (FF) of 84.25% and a short-circuit current density (J short ) of 32.45 mA/cm 2 . Further, a brief overview of potential possible fabrication techniques and experimental approaches for the simulated structure has been presented. Thus, it is believed that the projected photovoltaic cell offers a foundation for advancing TMD-based solar cell technology toward sustainable solar energy solutions.