Extensive DFT analysis of Rb2XTlCl6 (X = Al, K) double perovskites: Exploring potential for thermoelectric and optoelectronic applications
Alrebdi T.A. Dalbanbay A. Soliman M.S. Hasanin T.H.A. Zeeshan M. Shawky A.M. Almohammedi A. Faizan M.
1 April 2026Elsevier B.V.
Computational Condensed Matter
2026#46
The energetic stability, electronic structure, and thermoelectric (TE) properties of double halide perovskites (DHPs) Rb2XTlCl6 (X = Al and K) are systematically investigated using density functional theory (DFT). Both compounds exhibit strong thermodynamic stability, confirmed by their negative formation enthalpies of −2.022 eV for Rb2AlTlCl6 and −1.876 eV for Rb2KTlCl6. The calculated wide band gaps of 3.87 eV and 2.21 eV indicate their potential for advanced optoelectronic applications. Optical analysis reveals high absorption coefficients and low reflectivity, making these DHPs promising candidates for visible-light absorbers and UV detectors. The maximum optical conductivities of Rb2AlTlCl6 and Rb2KTlCl6 are found to be 8.62 eV and 7.95 eV, respectively. At 800 K, the calculated power factors reach 2.46 and 2.88 W m−1 K−2 s-1 for Rb2AlTlCl6 and Rb2KTlCl6, respectively. Furthermore, the dimensionless figure of merit (ZT) attains values of 0.754 at 150 K for Rb2KTlCl6 and 0.728 at 800 K for Rb2AlTlCl6, indicating their potential as efficient materials for energy conversion and sustainable technologies. Overall, this study provides valuable theoretical insights into lead-free, environmentally benign perovskites with potential applications in next-generation optoelectronic and thermoelectric devices.
First principle , Halide double perovskite , Mechanical properties , Optoelectronic , Rb2XTlCl6 (X = Al, K) , Thermoelectric
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Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, PO Box 84428, Riyadh, 11671, Saudi Arabia
Department of Chemical Processes and Industrial Ecology, Satbayev University, Almaty, 050013, Kazakhstan
Center of Physical-Chemical Methods of Research and Analysis, Al-Farabi Kazakh National University, Almaty, 050012, Kazakhstan
Department of Electrical Engineering, College of Engineering, Taif University, Taif, 21944, Saudi Arabia
Department of Chemistry, College of Science, Jouf University, P.O. Box 2014, Sakaka, Saudi Arabia
Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan
Department of Chemistry, Faculty of Science, Umm Al-Qura University, Makkah, 21955, Saudi Arabia
Department of Physics, Faculty of Science, Islamic University of Madinah, Madinah, Saudi Arabia
School of Materials Science and Engineering, Jilin University, Changchun, 130012, China
Department of Physics
Department of Chemical Processes and Industrial Ecology
Center of Physical-Chemical Methods of Research and Analysis
Department of Electrical Engineering
Department of Chemistry
Department of Physics
Department of Chemistry
Department of Physics
School of Materials Science and Engineering
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