First-Principles Investigation of Sr2PrSbO6 Double Perovskite: An Emerging Aspirant for Electrocatalysis, Plasmonic, Photonics, Thermoelectric and Solar Cell Applications

Abstract

In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{S}{\mathrm{r}}_2\mathrm{PrSb}{\mathrm{O}}_6$ using first-principles calculations based on Density Functional Theory (DFT). The goal of this study is to evaluate its potential contribution to next-generation electrocatalysts, optoelectronic devices, and thermoelectric systems. The structural optimization reveals that $\mathrm{S}{\mathrm{r}}_2\mathrm{PrSb}{\mathrm{O}}_6$ crystallizes in a stable cubic perovskite structure with space group $Fm\bar{3}m$. The calculated formation energy indicates high thermodynamic stability, confirming the viability of $\mathrm{S}{\mathrm{r}}_2\mathrm{PrSb}{\mathrm{O}}_6$ for practical applications. The electronic band structure calculations show that $\mathrm{S}{\mathrm{r}}_2\mathrm{PrSb}{\mathrm{O}}_6$ is a wide bandgap semiconductor with a direct bandgap of $3.488\mathrm{eV}$ at the $\Gamma$-point. The calculated density of states (DOS) indicates significant contributions from O $2p$, Sb $5p$, and Pr $5d$ orbitals. Optical property calculations, including the dielectric function and absorption coefficient, reveal strong absorption in the UV regions, making $\mathrm{S}{\mathrm{r}}_2\mathrm{PrSb}{\mathrm{O}}_6$ a promising candidate for optoelectronic applications such as UV light-emitting diodes (LEDs) and photovoltaic-thermoelectric (PV-TE) tandem systems. At room temperature, the calculated dimensionless quantity $ZT$ is $0.33$, which indicates this material as a possible candidate for thermoelectric applications. Our results will serve as a benchmark for future experimental and theoretical research on the properties of this material.

22 pages, 5 figures. Manuscript in preparation