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<p>Density functional theory was used to evaluate the structural, mechanical, electrical and optical properties of Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> perovskite fluorides. According to the structural relaxation the two compounds were stable with cubic double-perovskite structure. The computed elastic parameters meet Born stability criteria that show the mechanical stability of the studied compounds. Furthermore, the computed poison ratio of the Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> compounds were found to be 0.32 and 0.27 respectively reflecting their ductile nature. According to their electronic band structures, both materials, Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> are indirect semiconducting with band gap 0.94&#xa0;eV and 0.77&#xa0;eV respectively. Their valence band and conduction band are due to Cu-3<i>d</i>, Rh-4<i>d</i>, and F-2<i>p</i> orbitals. Substitution of the larger Rb cation by Na results in the lattice structure being opened somewhat, and the band gap and electronic states near the Fermi level undergo some small changes. According to the outcomes, the electronic properties of fluorinated double perovskites depend on the size of the A-site cation. Based on the optical analysis, the two substances have a high UV absorption. The dielectric function has the real and imaginary components which provide it with distinctive properties that change the refractive index spectrum. The high-energy absorption edge of the materials suggests the prospects of radioactivated technology and optical electrotechnology with UV applications.</p>

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First-principles insights into cation-dependent properties of Na2CuRhF6 and Rb2CuRhF6 double perovskites for UV optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年6月3日

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  • Hadjer Bendjilali,
  • Debidatta Behera,
  • Aiswarya Priyambada,
  • Kalpana Sahoo,
  • Sanat Kumar Mukherjee,
  • Adnène Arbi

摘要

Density functional theory was used to evaluate the structural, mechanical, electrical and optical properties of Na2CuRhF6 and Rb2CuRhF6 perovskite fluorides. According to the structural relaxation the two compounds were stable with cubic double-perovskite structure. The computed elastic parameters meet Born stability criteria that show the mechanical stability of the studied compounds. Furthermore, the computed poison ratio of the Na2CuRhF6 and Rb2CuRhF6 compounds were found to be 0.32 and 0.27 respectively reflecting their ductile nature. According to their electronic band structures, both materials, Na2CuRhF6 and Rb2CuRhF6 are indirect semiconducting with band gap 0.94 eV and 0.77 eV respectively. Their valence band and conduction band are due to Cu-3d, Rh-4d, and F-2p orbitals. Substitution of the larger Rb cation by Na results in the lattice structure being opened somewhat, and the band gap and electronic states near the Fermi level undergo some small changes. According to the outcomes, the electronic properties of fluorinated double perovskites depend on the size of the A-site cation. Based on the optical analysis, the two substances have a high UV absorption. The dielectric function has the real and imaginary components which provide it with distinctive properties that change the refractive index spectrum. The high-energy absorption edge of the materials suggests the prospects of radioactivated technology and optical electrotechnology with UV applications.