Exploring the semiconductor character of Z2SbAuF6 (Z=K, Rb) halide double perovskites for the latest technology applications

Abstract

Double perovskite materials have attracted significant research interest due to their potential uses in optoelectronic and thermoelectric technologies. The electronic arrangement, mechanical properties (Cᵢⱼ), thermal properties, and optical qualities of Z2SbAuF6 (Z = K, Rb) are revealed by the current calculations. By assessing the tolerance factor, formation energy, and elastic parameters, we have evaluated structural stabilities. The mechanical properties (brittleness or ductility) of the calculated perovskites were assessed utilizing the ratios (Pugh) and (Poisson). The anticipated electronic analysis reveals the semiconductor characteristics of Z2SbAuF6 (Z = K, Rb) with IBG (indirect band gaps) of 2.61 and 2.54 eV, correspondingly. Furthermore, analysis of surface reflectance R(ω), dielectric constant, and refractive index n(ω) offers further insight into the materials’ characteristics. The optical features indicate potential application in photovoltaic systems, especially UV-LEDs, because of absorption within the UV range. The figure of merit (ZT) value at 300 k for Rb2SbAuF6 is 0.75 and K2SbAuF6 is 0.76 at 300 K respectively, provide significant efficiency in thermoelectric applications. Temperature-dependent thermoelectric responses show a favorable trend for use in energy-harvesting thermoelectric equipment such as thermoelectric refrigeration, electronic component cooling, and temperature stabilization devices.

Keywords: Semiconductor, Optoelectronic, Thermoelectric, Electronic Component