First-principles investigation of the structural, electronic and optical properties of Zn2NbN3
DOI:
https://doi.org/10.31349/RevMexFis.69.041002Keywords:
Zn2NbN3 ternary compound, Band structure, Dielectric function, Refractive index, Density functional theoryAbstract
An ab initio study using density functional theory (DFT) is carried out to explore the structural, electronic, and optical
properties of Zn2NbN3 compound. The structural properties of these compound are determined by using the approximation
(GGA-PBE) as implemented in WIEN2k. The calculated lattice parameters of the Zn2NbN3 compound are found to be
a = 9.91 °A, b = 5.81 °A and c = 5.44 °A . The calculated electronic band structure and density of states indicate that the
Zn2NbN3 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
contribution from the Nb-d and N-p. The optical properties such as dielectric function, refractive index, absorption coefficient,
and extinction coefficient are calculated and discussed.
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Copyright (c) 2023 Sanae Hassine, Omar Farkad, Rabia Takassa, Fatima Elfatouaki, Oumaima Choukri, Youssef Ijdiaou, El Alami Ibnouelghazi, Driss Abouelaoualim
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