Unveiling the thermoelectric, optical and mechanical performances of Hafnium and Zirconium based Beryllium oxide perovskite

Abstract

The investigated research study includes ab-initio calculations for Beryllium based oxide perovskite namely XBeO3 (X= Zr and Hf). The study aims to comprehend their mechanical, optical, and thermoelectric properties. The density functional theory is used in conjunction with the full potential linearized augmented plane wave method via WIEN2K code to conduct these studies. ZrBeO3 and HfBeO3 both met the mechanical requirements for stability while having an anisotropic character. Mechanical characteristics demonstrate the brittleness of ZrBeO3 and the ductility of HfBeO3. The determined band profile of both materials shows semiconducting behavior with indirect bandgap. Optical properties are performed within photon energy range of 0–12 eV. ZrBeO3 and HfBeO3 are anticipated to have real dielectric function values of 5.45 and 3.75, respectively. The upward trend of absorption coefficient towards higher energies signifies attenuation in light transmittance through the materials making them strong candidate as UV-absorber. The thermoelectric parameters are finally assessed using the BoltzTrap code and their variances with temperature and chemical potential are also presented. ZrBeO3 and HfBeO3 exhibit intriguing thermoelectric characteristics, with TE efficiency values of 0.24 and 0.4, respectively. Additionally, thermoelectric study shows that ZrBeO3 and HfBeO3 are stable at room temperature and have potential applications in thermoelectric devices.