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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 X2NaVCl6 (X = Rb, K) for green energy applications.
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]
Copyright of International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 192030711
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  Data: Designing and unlocking the potential of double perovskites X<subscript>2</subscript>NaVCl<subscript>6</subscript> (X = Rb, K) for green energy applications.
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  Data: <searchLink fieldCode="AR" term="%22Asif%2C+Sana+Ullah%22">Asif, Sana Ullah</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> sanaullahasif@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Qasim%2C+Muhammad%22">Qasim, Muhammad</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Saeedi%2C+Ahmad+M%2E%22">Saeedi, Ahmad M.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Althomali%2C+Raed+H%2E%22">Althomali, Raed H.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Alghamdi%2C+Majed+M%2E%22">Alghamdi, Majed M.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22El-Zahhar%2C+Adel+A%2E%22">El-Zahhar, Adel A.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Abdin%2C+Muhammad+Zain+Ul%22">Abdin, Muhammad Zain Ul</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shah%2C+Syed+Zuhair+Abbas%22">Shah, Syed Zuhair Abbas</searchLink><relatesTo>6,7</relatesTo> (AUTHOR)<i> zuhair.abbas@uos.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Zafar%2C+Saima%22">Zafar, Saima</searchLink><relatesTo>6</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Solre%2C+Gideon+F%2E B%2E%22">Solre, Gideon F. B.</searchLink><relatesTo>7</relatesTo> (AUTHOR)
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  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1142/S0217979226500797
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      – Code: eng
        Text: English
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        PageCount: 15
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      – SubjectFull: Perovskite
        Type: general
      – SubjectFull: Thermoelectric materials
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      – SubjectFull: Band gaps
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      – SubjectFull: Stability (Mechanics)
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      – SubjectFull: Clean energy
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      – SubjectFull: Optical properties
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      – SubjectFull: Vanadium
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              Text: 3/30/2026
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