Comprehensive Spectroscopic Investigation of MoS₂‐Solar Cells with Exclusive Zn₃P₂ as HTL Having Least Lattice Mismatches for 32.55% PCE

Abstract In this analytical study, four‐layer MoS 2 ‐based renewable energy photovoltaic cell has been first introduced using SCAPS‐1d. Proposed cell has FTO as window layer, ZnSe as electron transport layer (ETL), MoS 2 as absorber layer, and an exclusive Zn 3 P 2 hole transport layer (HTL) with least lattice mismatch of about 1.8%. To explore highest performance through proposed novel solar cell configuration, simulation studies have been done on best possible optimized physical and electrical parameters. Simulated power conversion efficiency, short circuit current, open circuit voltage, and fill factor are 32.55%, 37.75 mA/cm 2 , 1038.4 mV, and 83.01% respectively. Further to investigate defect states between band levels, admittance, and impedance spectroscopic analysis has been done with an equivalent electrical circuit model obtained from EIS module. Present studies help to identify the carrier accumulation behavior at various least‐lattice mismatched interfaces and in bulk of four‐layer solar device. For this analysis, proposed renewable solar device is simulated for characteristics such as capacitance‐voltage (C‐V), capacitance‐frequency (C‐F), conductance‐voltage (G‐V), and conductance‐frequency (G‐F) under different suitable and practical physical conditions. In this technique, AC signal is applied to the solutions obtained from the semiconductor and continuity equations in SCAPS‐1d. Further, we have done an in‐depth analysis through these measurements.