Abstract
Rubidium cations (Rb+) significantly improve the overall performance of organic-inorganic hybrid perovskite based devices and have gained exceptional attention due to their good thermal and structural stability. In this paper, we have evaluated the physical attributes of rubidium based Rb2TlRhF6 via DFT code using TB-mBJ potential. Structural stability has been confirmed through negative formation energy and calculated tolerance factor. Band structure and TDOS profile confirm semiconductor nature with 3.2 eV direct bandgap at (L-L) symmetry points. A ductile nature with metallic bonding is observed through the investigation of elastic attributes. Optical analysis of Rb2TlRhF6 indicates great absorption in the UV region. Low thermal conductivity and electrical resistivity, along with a high value for power factor, resulted in high ZT value of 0.8 and 800 K. The combined qualities provide a stunning and exciting picture of this compound for use in thermoelectric advanced technologies.
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