Design and simulation of interface-tuned Cu$$_{2}$$MgSnS$$_{4}$$ solar cells using transition metal chalcogenides

Abstract A novel CMTS-absorber-based heterojunction Solar Cell (SC) with device structure FTO/ZnO/Buffer layer (BL) /CMTS/Se has been numerically modeled and simulated using SCAPS-1D software. Our aim is to identify the most promising sulphur-based buffer layer that offers high efficiency and lower toxicity, which is essential for reducing the carbon footprint. The primary objective is to enhance the efficiency of the SC by optimizing key photovoltaic (PV) parameters of the corresponding buffer layer (BL), absorber layer (AL), along with interface defect density. From the simulations and the energy band diagram, we found that CMTS-based SC with ZrS $$_{2}$$ buffer layer revealed an impressive power conversion efficiency (PCE). The effects of the front electrode’s work function and operating temperature on the device were also investigated. The findings indicate that the device exhibits greater stability and achieves optimum performance at a temperature of 300 K, with an optimized work function value of 5.9 eV (Se). Furthermore, the effects of Series resistance and Shunt resistance were considered in this study. To gain insight into the built-in potential, the capacitance–voltage (C–V) characteristics were also analysed. Device performance was properly explained by analyzing the electric field, generation rate, and both radiative and nonradiative recombination rates. The simulations achieved SC performances with a PCE of 26.01 %, a fill factor (FF) of 83.21 %, a short-circuit current ( $$J_{sc}$$ ) of 27.93 mA/cm 2 , and an open-circuit voltage ( $$V_{oc}$$ ) of 1.11 V.