A study of the structural, electronic, optical, and thermoelectric properties of the stable double perovskite Ba2KIO6 using density functional theory.

Double oxide perovskites have recently attracted immense research interest owing to their excellent structural diversities and tunable functional properties, making them promising candidates for renewable energy applications such as photovoltaics, photocatalysis, and thermoelectric devices. In this study, we systematically computed the structural stability, electronic, optical, and thermoelectric properties of a novel perovskite oxide, Ba2KIO6, using first principles calculations within the PBE-GGA and TB-MBJ exchange-correlation functionals. Our results predicted that Ba2KIO6 crystallizes in a stable cubic double perovskite structure. The electronic structure calculations revealed the indirect band gaps of Ba2KIO6 as 0.81 eV with PBE-GGA and 2.1 eV with TB-MBJ. The calculated optical properties, including the dielectric function and optical conductivity, showed strong light absorption in the UV region, highlighting its potential for optoelectronic applications. Furthermore, our calculations of the thermoelectric performance metrics, including the Seebeck coefficient, electrical conductivity, and thermal conductivity, revealed Ba2KIO6 to possess a decent figure-of-merit, highlighting its potential for efficient thermoelectric applications. Overall, our first-principles study provides useful insights into the diverse functional properties of the novel Ba2KIO6 perovskite oxide and suggests its applicability in thermoelectric generators and optoelectronic devices. [ABSTRACT FROM AUTHOR]