On the optical characteristics of Cd-Doped gadolinium oxide: a DFT based theoretical study (6 pages)

• M.Sajjad Mehmood ^[2] ; S. Wajid ^[2] ; M. Zubair ^[1]
  1. [1] University of Sharjah

     University of Sharjah

     Emiratos Árabes Unidos

     
  2. [2] University of Engineering and Technology, Taxila, Pakistan
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 70, Nº. 5, 2024
• Idioma: inglés
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• Resumen

  • This research investigated the optical characteristics of Cd-doped gadolinium oxide Gd_(2)O_(3) by employing density functional theory (DFT) along with the CASTEP simulation package. After the creation of a Gd_(2)O_(3) supercell at an initial [2 × 1 × 1] scale, the study evaluated the altered properties of Gd_(2)O_(3) at the supercell level to assess the impact of Cd-doping on the optical features of doped one. Optical properties which were explored included the examining the optical characteristics including the complex dielectric-function, index of refraction, electrical-conductivity, and loss-function. The dielectric function exhibited distinct peaks at certain photon energies that corresponded to various electronic transitions between energy levels of the material. The prominent absorption peaks observed in the energy range of 0.174-1.55 eV for the dielectric-function (imaginary part). This was attributed transitions occurring amongst specific orbitals for pure and Cd-doped gadolinium oxide. The refractive index exhibited stability at lower energy levels, while the conductivity curves displayed excitonic behavior in response to Cd-doping at the supercellular level. Furthermore, the Cd-doping resulted in an increase in absorption, as indicated by the simulated changes in the loss function.