Computational Design of High‐Efficiency ZrS2/Perovskite Tandem Solar Cell via Bandgap and Current Matching Optimization

Zirconium disulphide (ZrS2) homojunction solar cells are proposed as a sustainable top sub‐cell for effective perovskite tandem solar cell (TSC) for higher efficiency, and enhanced spectral utilization with a potential for low‐cost fabrication. The simulation shows that the two terminal (2T) ZrS2 and CH3NH3SnI3 (Methylammonium tin iodide) based tandem solar cells may provide optimal efficiency up to 37.20%. SCAPS‐1D software has been utilized to investigate the dependence of various parameters such as thickness, doping densities, and defect densities on the photovoltaic properties of the standalone sub‐cells. Specifically, bandgap of the perovskite layers is varied between 1.18 and 1.36 eV to investigate its effect on the performance of the cell. The current matching criteria to be ≈ 19.33 mA cm−2, at each point of the investigation has been checked, to get the perfectly matched ZrS2/CH3NH3SnI3 tandem solar cell. The quantum efficiency (QE) versus wavelength curve confirms that the top ZrS2 sub‐cell absorbs the shorter wavelength whereas the perovskite bottom sub‐cell absorbs the longer wavelength photons, promising a better utilization of most of the incident photons. This work provides a numerical justification for the experimental realization of 2T tandem solar cells with ZrS2 as a top sub‐cell in perovskite TSCs for higher efficiencies.