A first-principles investigation of Ba2CaTeO6 and Ba2CaWO6 compounds for thermoelectric and optoelectronic applications

Herein, structural, optoelectronic, and thermoelectric characteristics of Ba2CaTeO6 and Ba2CaWO6 oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba2CaTeO6 and Ba2CaWO6 have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ1(ω) & ԑ2(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba2Ca(Te/W)O6 at 450 K are 0.76/0.79, respectively. The outcomes of the Ba2CaTeO6 and Ba2CaWO6 double perovskite show that these materials are potential contenders for UVbased optical and various TE gadgets.