Physical properties and power conversion efficiency of SrZrX3 (X=S and Se) chalcogenide perovskite solar cell

Abstract

The search for efficient substances in energy conversion devices, which are low-cost, highly stable, and not hazardous to humanity has intensified among material scientists. Here, we have investigated the chalcogenide-based metal (Sr — strontium) perovskites in the context of developing materials. We have identified the electrical and optical features of these materials using the modified Becke–Johnson potential, revealing information about their nature. With computed values of 2.009$$eV for SrZrS₃ and 1.096$$eV for SrZrSe₃, respectively, they have shown to be direct bandgap semiconductors. We have also found that both materials exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. These materials will be useful in thermoelectric devices because the transport property calculation shows that their figure of merit is unity at both low and high temperatures. In regard to applications, we determined the spectroscopic limited maximum efficiency (SLME) of SrZrS₃ (SrZrSe₃) and discovered that the efficiency increases from 6.3% to 22.3% (7.9% to 32%) when the film thickness is increased from 100$$nm to 1$$$\mu$m at 300$$K, after that it stabilizes. This research shows that these materials ought to be utilized as an alert substance in the design of energy conversion products, and the proposed results are supported by experimental and other theoretical data. We suggest that these substances are strong contenders for use in power conversion equipment depending upon their optical and transport characteristics.