Designing and unlocking the potential of double perovskites X2NaVCl6 (X = Rb, K) for green energy applications.
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| Title: | Designing and unlocking the potential of double perovskites X |
|---|---|
| Authors: | Asif, Sana Ullah1 (AUTHOR) sanaullahasif@gmail.com, Qasim, Muhammad1 (AUTHOR), Saeedi, Ahmad M.2 (AUTHOR), Althomali, Raed H.3 (AUTHOR), Alghamdi, Majed M.4 (AUTHOR), El-Zahhar, Adel A.4 (AUTHOR), Abdin, Muhammad Zain Ul5 (AUTHOR), Shah, Syed Zuhair Abbas6,7 (AUTHOR) zuhair.abbas@uos.edu.pk, Zafar, Saima6 (AUTHOR), Solre, Gideon F. B.7 (AUTHOR) |
| Source: | International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics. 3/30/2026, Vol. 40 Issue 8, p1-15. 15p. |
| Subjects: | Perovskite, Thermoelectric materials, Band gaps, Stability (Mechanics), Clean energy, Optical properties, Vanadium |
| Abstract: | The vanadium-based halide double perovskites Rb2NaVCl6 and K2NaVCl6 are studied systematically in terms of various physical aspects like structural, mechanical, thermodynamic, electronic, thermoelectric performance and optical efficiency. The studied compounds crystallize in a face-centered cubic structure (space group#225, F m 3 m ) with lattice constants of 10.41 Å and 10.36 Å, respectively. Structural, mechanical and dynamical stability was confirmed through Goldschmidt tolerance factors, Born–Haun criteria and phonon dispersion spectra. Mechanical analysis indicates ductile behavior in Rb2NaVCl6 and brittleness in K2NaVCl6, with both exhibiting positive Cauchy pressures and notable incompressibility and stiffness. Direct electronic band gaps of 2.86 eV (Rb2NaVCl6) and 2.81 eV (K2NaVCl6) were observed. Optical studies revealed significant absorption (∼ 1 0 4 cm − 1) in the visible range and static refractive indices above 1.6. Thermoelectric performance was promising, with high Seebeck coefficients (∼ 150–250 μ V/K), power factors over 1 × 1 0 1 2 W/mK2s and figure-of-merit (ZT) values approaching 1.47 at room temperature. These findings suggest that Rb2NaVCl6 and K2NaVCl6 are stable, eco-friendly, and efficient to be used for optoelectronic and thermoelectric industrial applications. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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