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Structural, electronic, linear, and nonlinear optical properties of ZnCdTe2 chalcopyrite

Authors

  • Tarik Ouahrani,

    1. Laboratoire de Physique Théorique, Université de Tlemcen, B.P. 230, Tlemcen 13000, Algeria
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  • Ali H. Reshak,

    1. Institute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republic
    2. School of Microelectronic Engineering, University of Malaysia Perlis (UniMAP), Block A, Kompleks Pusat Pengajian, 02600 Arau Jejawi, Perlis, Malaysia
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  • R. Khenata,

    Corresponding author
    1. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria
    2. Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
    • Phone: +213 45802923, Fax: +213 45802923
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  • H. Baltache,

    1. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria
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  • B. Amrani,

    1. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria
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  • A. Bouhemadou

    1. Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
    2. Faculty of Sciences, Department of Physics, University of Setif, Setif 19000, Algeria
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Abstract

We report results of first-principles density functional calculations using the full-potential linearized augmented plane wave method. The generalized gradient approximation (GGA) and the Engel–Vosko-GGA (EV-GGA) formalism were used for the exchange–correlation energy to calculate the structural, electronic, linear, and nonlinear optical properties of the chalcopyrite ZnCdTe2 compound. The valence band maximum and the conduction band minimum are located at the Γ-point, resulting in a direct band gap of about 0.71 eV for GGA and 1.29 eV for EV-GGA. The results of bulk properties, such as lattice parameters (a, c, and u), bulk modulus B, and its pressure derivative B′ are evaluated. The optical properties of this compound, namely the real and the imaginary parts of the dielectric function, reflectivity, and refractive index, show a considerable anisotropy as a consequence ZnCdTe2 posseses a strong birefringence. In addition, the extinction coefficient, the electron energy loss function, and the nonlinear susceptibility are calculated and their spectra are analyzed.

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