A comprehensive study on electron and hole transport layers for designing and optimizing the efficiency of...

Researchers have recently shown a great deal of interest in molybdenum diselenide (MoSe₂)-based solar cells due to their outstanding semiconducting characteristics. However, discrepancies in the band arrangement at the MoSe₂/ETL (electron transport layer) and hole transport layer (HTL)/MoSe₂ interfaces impede performances. In this research, a device combination with Ag/FTO/ETL/MoSe₂/HTL/Ni is employed, where 7 HTLs and 3 different ETLs have been utilized to explore which device arrangement is superior. To achieve the most effective device arrangement, the effects of various device variables, such as thickness, donor density, acceptor density, defect density, temperature, series, and shunt resistance, are optimized. The computational evaluation under AM 1.5 light spectrums (100 mW/cm²) is performed using the SCAPS-1D simulator. When the several device parameters were optimized, the device that was correlated with Ag/FTO/SnS₂/MoSe₂/V₂O₅/Ni revealed the highest overall performances among the three different ETL (In₂S₃, SnS₂, ZnSe)-based devices, with measuring a PCE of 34.07 %, a V_OC of 0.918 V, a J_SC of 42.565 mAcm^-2, and an FF of 87.19 %. This recommended MoSe₂-based solar cell exhibits outstanding efficiency in terms of maintenance and comparison to numerical thin film solar cells, highlighting MoSe₂ as an attractive option for solar energy systems while eliminating toxicity challenges.