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<p>This study presents a comprehensive first-principles investigation of the structural, electronic, mechanical, optical, and thermoelectric properties of the lead-free double perovskites Na₂TlGaZ₆ (Z = Cl, I) using density functional theory. Structural optimization yields lattice parameters of 10.92&#xa0;Å and 12.16&#xa0;Å for Na₂TlGaCl₆ and Na₂TlGaI₆, respectively, with corresponding unit cell volumes of 2199.04 a.u.<sup>3</sup> and 3037.94 a.u.<sup>3</sup>. The electronic band plots exposed that the investigated halides possess indirect narrow band gap displaying their semiconducting nature with values of 0.833&#xa0;eV and 1.101&#xa0;eV for Na<sub>2</sub>TlGaCl<sub>6</sub>, and Na<sub>2</sub>TlGaI<sub>6</sub>, respectively. Structural optimization and negative formation energies confirm their thermodynamic stability, while elastic constants verify their mechanical robustness and ductility. Additionally, Optical calculations show high absorption coefficients (~ 10<sup>4</sup>&#xa0;cm⁻<sup>1</sup>) in the visible region and low reflectivity values at zero energy, 0.135 for Na₂TlGaCl₆ and 0.129 for Na₂TlGaI₆, indicating their potential as absorber layers in optoelectronic devices. Furthermore, transport calculations predict high Seebeck coefficients which is 200.60&#xa0;µV/K and 213.55&#xa0;µV/K and favorable thermoelectric performance with ZT values of 0.75 and 0.73 for Na<sub>2</sub>TlGaCl<sub>6</sub> and Na<sub>2</sub>TlGaI<sub>6</sub>, respectively. These comprehensive results establish Na₂TlGaCl₆ and Na₂TlGaI₆ as promising multifunctional materials for future solar and thermoelectric energy conversion technologies.</p>

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Study of physical attributes and optoelectronic devices potential of Na2TlGaZ6 (Z = Cl and I): a DFT investigation

  • 期刊论文

  • 发表日期：

    2025年8月14日

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  • Deepali Shukla,
  • Aparna Dixit,
  • A. Shukla,
  • Jisha Annie Abraham,
  • Alka Misra,
  • Preeti Kumari,
  • Manisha Bajpai,
  • Ramesh Sharma

摘要

This study presents a comprehensive first-principles investigation of the structural, electronic, mechanical, optical, and thermoelectric properties of the lead-free double perovskites Na₂TlGaZ₆ (Z = Cl, I) using density functional theory. Structural optimization yields lattice parameters of 10.92 Å and 12.16 Å for Na₂TlGaCl₆ and Na₂TlGaI₆, respectively, with corresponding unit cell volumes of 2199.04 a.u.3 and 3037.94 a.u.3. The electronic band plots exposed that the investigated halides possess indirect narrow band gap displaying their semiconducting nature with values of 0.833 eV and 1.101 eV for Na2TlGaCl6, and Na2TlGaI6, respectively. Structural optimization and negative formation energies confirm their thermodynamic stability, while elastic constants verify their mechanical robustness and ductility. Additionally, Optical calculations show high absorption coefficients (~ 104 cm⁻1) in the visible region and low reflectivity values at zero energy, 0.135 for Na₂TlGaCl₆ and 0.129 for Na₂TlGaI₆, indicating their potential as absorber layers in optoelectronic devices. Furthermore, transport calculations predict high Seebeck coefficients which is 200.60 µV/K and 213.55 µV/K and favorable thermoelectric performance with ZT values of 0.75 and 0.73 for Na2TlGaCl6 and Na2TlGaI6, respectively. These comprehensive results establish Na₂TlGaCl₆ and Na₂TlGaI₆ as promising multifunctional materials for future solar and thermoelectric energy conversion technologies.