Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

With the exchange of ionic positions, antiperovskites (inverse perovskites) have maintained the perovskite crystal structure. Inverse perovskites offer interesting photovoltaic applications as they have a low band gap, strong absorption, and low cost. To confirm the stability, we have calculated some stability parameters firstly, such as structural, elastic, and thermodynamic parameters. The proposed materials are highly stable. We further calculated its optoelectronic and thermoelectric characteristics to substantiate its potential uses in green energy. All of these characteristics are determined using the Density Functional Theory simulation tool WIEN2k. We have utilized Spectroscopic Limited Maximum Efficiency (SLME) to test the theoretical power conversion efficiency of the proposed materials. Eventually, it is clear that these materials are extremely stable and have substantial absorption in the VIS, UV, and NIR bands, which is a commendable attribute gained by a variety of optoelectronic devices. The proposed antiperovskite SbPMg3 with SLME 15.8%, is expected to be a stable yet efficient photovoltaic absorber material. Since the figure of merit of the suggested materials approaches unity, they can also be employed in thermoelectric generators.

Automated summary

Antiperovskites with low band gap, strong absorption, and low cost have potential applications in photovoltaics. The proposed materials are found to be highly stable through calculations of structural, elastic, and thermodynamic parameters using the WIEN2k simulation tool. The optoelectronic and thermoelectric characteristics confirm their potential in green energy, with antiperovskite SbPMg3 having a stable yet efficient power conversion efficiency of 15.8% and the ability to be used in thermoelectric generators due to its high figure of merit.