Study of mechanical, optical, and thermoelectric characteristics of<scp>Ba₂XMoO₆</scp>(X = Zn, Cd) double perovskite for energy harvesting

Abstract The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba 2 XMoO 6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba 2 ZnMoO 6 is brittle and Ba 2 CdMoO 6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.

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