High-efficiency selenium and sulfur based p-Sb2Se3/n-BaZrS3 heterostructure solar cells: A SCAPS-1D simulation study

Abstract

Heterostructure solar cells play a crucial role in the global shift toward sustainable energy by converting sunlight into electricity, hence decreasing dependence on fossil fuels and lowering greenhouse gas emissions . Their decentralized nature allows for the development of distributed energy systems , enhancing overall energy efficiency. Among the various materials being explored, inorganic sulfur and selenium-based materials have garnered significant attention for their promising optoelectronic properties and stability in solar energy conversion . However, obstacles such as high temperatures and extensive synthesis processes have hindered their broader application. In this study, introduce the first numerical simulation of emerging inorganic p-Sb 2 Se 3 /n-BaZrS 3 heterostructure solar cells using SCAPS-1D. The investigate the influence of key parameters on photovoltaic performance , including efficiency (η), fill factor (FF), short-circuit current density (J sc ), and open-circuit voltage (V oc ). The analysis extends to examining the effects of varying the absorber and window layer thicknesses, carrier concentrations, and bandgaps on the essential qualities of the heterostructure devices. These results reveals that the modeled devices achieved an optimal η of 32.87 %, FF of 88.22 %, a J sc of 36.88 mA/cm 2 , and V oc of 1.01 V. These efficiency values were primarily driven by the collective effects of V oc , J sc , and FF. The highest efficiency was observed with a pSb 2 Se 3 layer thickness of 7000 nm, a bandgap of 1.15 eV, and a charge carrier content of 10 20 cm⁻³. In contrast, the optimal IV parameters for n-BaZrS 3 included a thickness of 100 nm, a carrier content of 10 17 cm⁻³, and a bandgap of less than 1.76 eV. This simulation lays the groundwork for further exploration into less defective heterostructure solar cells, potentially opening new avenues for their development in the near future. • The p-Sb 2 Se 3 /n-BaZrS 3 heterostructures are simulated by SCAPS-1D software. • We have optimized the thicknesses, doping density, defect density of the active and window layers. • Optimized the capture cross section area and metal back contact on the cell performance. • We have achieved the maximum performance of the novel heterostructure is 32.87 %.