A theoretical investigation of the Ba2CePtO6 double perovskite for optoelectronic and thermoelectric applications.

In this work, theoretical investigations were performed for the structural, elastic, optoelectronic, thermodynamic, and thermoelectric characteristics of barium ceroplatinate Ba₂CePtO₆ double perovskite oxide. The direct band gaps 1.518 eV and 1.385 are calculated with TB-mBJ potential, and PBE-GGA approximation. The findings of elastic constants C₁₁, C₁₂ and C₄₄, ensure the mechanical stability, ductile nature, anisotropic, Debye temperature, and ionic bonding. In visible and ultraviolet spectrums, Ba₂CePtO₆ exhibits a high absorption coefficient (> 10⁵ cm⁻¹), low optical reflectivity, low electron energy loss and excellent refractive index. Finally, the thermoelectric properties are computed using BoltzTraP code. At room temperature the figure of merit has been reported as 0.84 and 0.998. Therefore, the reported results are likely to serve as an inspiration for the forthcoming experimental and theoretical investigations. [ABSTRACT FROM AUTHOR]