First principles investigation of Ba2InAsO6 and Ba2InSbO6 double perovskites for optoelectronic and thermoelectric applications

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Double perovskites (DPs), such as Ba 2 InAsO 6 and Ba 2 InSbO 6 , have shown great potential for optoelectronic, thermoelectric, and energy applications. The structural, electronic, optical, and thermoelectric properties of the studied compounds were estimated using Density Functional Theory (DFT) as implemented in WIEN2k code. The calculated Goldsmiths tolerance factor of 0.90 and 0.89 with the negative formation energies of eV/atom and eV/atom, respectively suggests geometric and energetic favorability, indicating that these compounds are plausible for synthesis. Optically, they are active in the UV–visible region, exhibiting high absorption and conductivity with negligible reflection in the visible region. Thermoelectrically, compounds show high Seebeck coefficient along with high electronic thermal conductivities with minimal lattice thermal conductivity at ambient temperature. Furthermore, these values increase with temperature, confirming the semiconducting nature of the compounds. These findings suggest that Ba 2 InAsO 6 and Ba 2 InSbO 6 are promising candidates for emerging optoelectronic and thermoelectric devices.