Exploring the Optical, Thermoelectric and Dynamic Properties of AReO3 Perovskite Compounds (A = Cs, Rb, Tl): A DFT and MD Study

Abstract

This study investigates the optical, thermoelectric, and dynamic properties of AReO3 perovskite oxides (A = Cs, Rb, Tl) using density functional theory and molecular dynamics simulations. The optical properties, including reflectivity, joint density of states, refractive index, and absorption coefficient, are calculated and compared across the three materials, revealing distinct characteristics for each compound. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, thermal conductivity, and specific heat capacity are analyzed as functions of temperature and chemical potential. Molecular dynamics simulations are used to examine the dynamic behavior through velocity autocorrelation functions at different temperatures. The results show CsReO3 having the highest reflectivity and refractive index, promising thermoelectric potential, and stable dynamic behavior across temperatures. TlReO3 exhibits the highest absorption coefficient and unique temperature-dependent dynamic behavior. This study provides insights into the potential applications of these rhenium-based perovskite oxides in optoelectronics, thermoelectrics, and high- temperature devices, paving the way for further research in optimizing their properties for specific applications.