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ARTICLE

First-principle investigations of structural and optical properties of CdSe

Y. Benkrima^a,*, D. Belfennache^b, R. Yekhlef^b,c, A. M. Ghaleb^d

a Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria
b Research Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga, 16014 Algiers, Algeria
c Laboratory of Electrochemistry, Molecular Engineering and Redox Catalysis (LEIMCR) Department of Engineering Process, Faculty of Technology, Ferhat Abbas University Setif-1, Setif 19000, Algeria
d Department of Physics, College of Sciences, University of Kirkuk

* Corresponding Author:

Chalcogenide Letters 2023, 20(8), 609-618. https://doi.org/10.15251/CL.2023.208.609

Received 13 May 2023; Accepted 21 August 2023;

Abstract

Our calculations have been done using the density functional theory (DFT). In fact, we were able to find the optical and structural properties of CdSe compound of cubic phase by using the previously mentioned theory. The pseudo-potential linearised augmented plane wave (PP-LAPW) method is applied to solve the Kuhn-Sham equations. The results are obtained using Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof (GGA-PBE) as a types of exchange-correlation. Convergence of energy and charge has been verified, this is for the study of properties basic state of the compound. It was found that the calculated initial cell constants at equilibrium are very close to previous theoretical and experimental works. The electronic properties of the energy band structure and the total density of states confirmed that the CdSe compound has a direct energy gap estimated at 1.52 eV, which is very close to the previous applied results. The general results of the calculated optical properties including the imaginary part of the dielectric constant, absorption coefficient, reflectivity, optical conductance, refractive index, and extinction coefficient of cubic phase CdSe under the imposed conditions are discussed and compared with previous works. Through our results, new and important optical properties of the compound were highlighted, and then determine the areas of its use in the appropriate technological industries.

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