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An investigation of multifunctional properties of Ba2XBiO6 (X = Ga, In) double perovskites for green energy applications via first-principles calculations
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DOI：10.1016/j.chemphys.2025.112948.png)
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Abstract
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Lead-free double perovskites have gained significant attention as promising materials for optoelectronic and high-temperature thermoelectric green energy applications. In this study, we investigate the structural, electronic, optical, and thermoelectric properties of thermodynamically, dynamically, and structurally stable leadfree double perovskites, Ba2XBiO6 (X = Ga, In), through first-principles calculations. Both compounds exhibit narrow direct band gaps of approximately 0.43 eV (Ba2GaBiO6) and 0.42 eV (Ba2InBiO6). The calculated effective masses for electrons and holes are notably low, facilitating efficient charge transport. The combination of these low effective masses and direct band gap characteristics enhances their suitability for photovoltaic and optoelectronic devices, as evidenced by calculated high absorption coefficients and low reflectivity. Thermoelectric assessments within the temperature range of 200-1000 K reveal high figures of merit of 0.674 (Ba2G-aBiO6) and 0.731 (Ba2InBiO6) at 1000 K, confirming their potential as high-temperature thermoelectric materials.
Keywords:
Double perovskites
Electronic properties
Optical properties
Low carrier effective masses
Green energy
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3.1
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7.2W
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23.2W
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