Comprehensive Analysis of Fullerene- and Non-Fullerene-Based Bulk Heterojunction Solar Cells Using Numerical Simulation

In recent years, two-dimensional (2D) materials have been widely used for various applications due to their low cost, high charge carrier mobility, and tunable electronic structure. Here, in this study, we present the application of molybdenum disulfide (MoS2) used as a hole transport layer (HTL) material for fullerene (FA) and non-fullerene (NFA)-based organic photovoltaic (OPV) devices. A numerical simulation is carried out for these types of solar cells, and the SCAPS-1D software tool is used. Our study is specifically focused on the impact of thickness, the optimization of interface engineering, and the effect of high-temperature analysis to improve the output characteristics. The influence of interface defects between the HTL/active layer and the active layer/ETL (electron transport layer) is also contemplated. After optimization, the obtained power conversion efficiency (PCE) of these NFA- and FA-based devices is reported as 16.38% and 9.36%, respectively. A reflection coating study is also carried out to improve the power conversion efficiency of these devices. Here, the presented results demonstrate that molybdenum disulfide (MoS2) as a 2D material can be successfully used as an HTL material for high-efficiency OPV devices, both for fullerene (FA)- and non-fullerene (NFA)-based solar cells.