Abstract
Herein, the structural, electronic, optical, and thermoelectric properties of the double perovskite K2CuRhX6 (X = Cl or I) were examined by theoretical calculations in the framework DFT with the GGA-PBE approach. With the optimized lattice parameters, the results showed that K2CuRhCl6 and K2CuRhI6 exhibit a semiconducting nature with an indirect band gap of 0.7 eV and 0.6 eV, respectively. The optical parameters, including real and imaginary parts of optical conductivity, absorption coefficient, and refractive index, were computed and discussed. Besides, analysis of the calculated thermoelectric properties of the materials K2CuRhX6 (X = Cl or I) indicates peaks in the figure of merit at 2.5 for K2CuRhCl6 and 0.1 for K2CuRhI6 at 310 K, respectively, exhibiting that the compound K2CuRhCl6 can be suitable for optoelectronic and thermoelectric devices than the compound K2CuRhI6. Both compounds are the potential for thermoelectric applications, according to the computed results. We anticipate that this publication will encourage additional research using experimental investigations.
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Conception and design of study: AJ, Drafting the manuscript: SB, Revising the manuscript critically for important intellectual content: LB.
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Jabar, A., Benyoussef, S. & Bahmad, L. A first principal study of the electronic, optic and thermoelectric properties of double perovskite K2CuRhX6 (X = Cl or I). Opt Quant Electron 55, 839 (2023). https://doi.org/10.1007/s11082-023-05130-y
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DOI: https://doi.org/10.1007/s11082-023-05130-y