@Article{CL.2023.208.609,
AUTHOR = {Y. Benkrima, D. Belfennache, R. Yekhlef, A. M. Ghaleb},
TITLE = {First-principle investigations of structural and optical properties of CdSe},
JOURNAL = {Chalcogenide Letters},
VOLUME = {20},
YEAR = {2023},
NUMBER = {8},
PAGES = {609--618},
URL = {http://www.techscience.com/CL/v20n8/65250},
ISSN = {1584-8663},
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. },
DOI = {10.15251/CL.2023.208.609}
}