First-principles investigation of the structural, electronic and optical properties of Zn_(2)NbN_(3) (7 pages)

• S. Hassine ^[1] ; O. Farkad ^[1] ; R. Takassa ^[1] ; F. Elfatouaki ^[1] ; O. Choukri ^[1] ; Y. Ijdiyaou ^[1] ; E.A. Ibnouelghazi ^[1] ; D. Abouelaoualim ^[1]
  1. [1] Cadi Ayyad University

     Cadi Ayyad University

     Marrakech-Medina, Marruecos

     
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 69, Nº. 4, 2023
• Idioma: inglés
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• Resumen

  • An ab initio study using density functional theory (DFT) is carried out to explore the structural, electronic, and optical properties of Zn_(2)NbN_(3) compound. The structural properties of this compound are determined by using the approximation (GGA-PBE) as implemented in WIEN2k. The calculated lattice parameters of the Zn_(2)NbN_(3) compound are found to be a = 9.91 Å, b = 5.81 Å andc = 5.44Å . The calculated electronic band structure and density of states indicate that the Zn_(2)NbN_(3) compound is a wide gap semiconductor with a direct band gap of 2.5 eV. The different contributions of the electronic orbitals are discussed using the total and partial DOS with PBE and TB-mBJ approximations, which shows significant contributions from the Nb-d and N-p orbitals. The optical properties such as dielectric function, refractive index, absorption coefficient, and extinction coefficient are calculated and discussed.