The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

Abstract

In this paper, the structural, mechanical, electronic, optical and thermodynamic properties of Ba2AsXO6 (X = V, Nb, Ta) double perovskite oxides have been studied based on the first principles of density functional theory. By calculating some parameters such as Goldsmith’s tolerance factor (tG), octahedral factor (µ), Bartel’s tolerance factor (τ), formation energy, binding energy and elastic constants, it is found that these double perovskite oxides have the potential for stable existence. In addition, Ba2AsXO6 (X = V, Nb, Ta) is an anisotropic material, in which Ba2AsVO6 is brittle, Ba2AsNbO6 and Ba2AsTaO6 are ductile. The electronic properties of the materials show that Ba2AsVO6 and Ba2AsNbO6 are indirect bandgap semiconductors with a band gap of 1.676 eV and 2.654 eV respectively, while Ba2AsTaO6 is direct bandgap semiconductor with a band gap of 3.252 eV. The optical properties revealed that these perovskites exhibit favorable far-ultraviolet light absorption characteristics. The thermodynamic properties show that the specific heat capacity of these double perovskite oxides reaches the Dulong-Petit limit at around 800 K. These results indicate that Ba2AsXO6 (X = V, Nb, Ta) double perovskite oxides have broad application prospects in the fields of thermoelectricity and optoelectronics. Furthermore, these results also provide a valuable theoretical basis for their future experimental synthesis.