Computational investigation of thermodynamic, optoelectronic and thermoelectric aspects of double perovskites A2YBiO6 (A = Mg, Ca, Ba): Promising green energy alternatives

초록

The structural, optoelectronic, thermodynamic, and thermoelectric properties of A(2)YBiO(6) (A = Mg, Ca, Ba) are investigated. To confirm the structural stability, tolerance factor, formation energy, and Gibbs free energy are evaluated. The bandgaps determined with the TB-mBJ approximation for A(2)YBiO(6) (A = Mg, Ca, Ba) are 2.21 eV, 2.01 eV, and 1.61 eV, respectively. The thermodynamic properties are calculated to evaluate the stability at high-temperatures and the suitability of materials for commercial use. The optical properties, especially high optical absorption (> 10(5) cm(-1)) and low dispersion in the visible and ultraviolet range make them ideal for solar cell and photovoltaic applications. Furthermore, the thermoelectric characteristics are examined using the BoltzTraP algorithm, which shows a higher figure of merit value of 0.75, 0.80, and 0.81, respectively, at room temperature. Our investigation indicates that these particular perovskite materials can convert light and heat into electricity, making them ideal candidates for renewable energy harvesting technologies.

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