Study of Structural, Electronic, Optical, Mechanical, and Thermodynamic Properties of Perovskite RbX2Ta3O10 (X = Ca and Mg) Materials for Photocatalytic Applications: A DFT Insights

Energy production has become a major issue in the modern era of meeting energy demands. In this regard, we examined the mechanical, optical, electronic, structural, and thermodynamic characteristics of RbX₂Ta₃O₁₀ (X = Ca and Mg) perovskite compounds by using the CASTEP code’s based GGA-PBE approach. RbX₂Ta₃O₁₀ (X = Ca and Mg) has a tetragonal-based structure with the space group p4/mmm (123) and the structure is stable according to formation energy − 7.579 eV and − 8.167 eV. According to findings, RbCa₂Ta₃O₁₀ and RbMg₂Ta₃O₁₀ material’s electronic characteristics suggest that they have semiconductor behavior with indirect bandgap of 1.56 eV and 1.42 eV, respectively. To understand the relationship between light and its interaction with matter, the optical characteristics of substances were calculated and addressed in terms of the energy of photons. Mechanical properties analysis revealed that RbMg₂Ta₃O₁₀ is a material with ductility (B/G = 2.04), while RbCa₂Ta₃O₁₀ is brittle (B/G = 0.58). Elastic constant values are used to compute the following thermodynamic properties of RbCa₂Ta₃O₁₀ and RbMg₂Ta₃O₁₀: density (5.966, 5.854) g/cm³, average sound velocity (3827.679, 3005.348) m/s, minimum thermal conductivity (1.091, 0.952) W/mK, melting temperature (842.370, 1147.290) K, and Debye temperature (440.438, 233.496) K. Our examination expected that these materials can be used in visible light photocatalytic processes devices to split water.