(Université de M'sila, 2019-03) Torkia, Ghellab; Baaziz, H; Zolikha, Charifi; K, Bouferrache; Saeed, M A; Telfah, A
This article reports the electronic, optical and structural properties of XPN2 (X=H, Cu) chalcopyrite
semiconductors by implying the density functional theory (DFT) with full potential linearized
augmented plane wave plus local orbitals (APW+lo) method. The calculated electronic and structural
parameters such as energy band gap, anion displacement, tetragonal ratio and lattice parameters have
shown good agreement with the previous experimental and theoretical results. The optical properties
are described by calculating the absorption coefficients, dielectric function along with real and
imaginary part of the dielectric function. Voigt-Reuss-Hill approximations are used to calculate the
set of macroscopic elastic moduli including average elastic wave velocity, Young, shear and bulk
moduli, Debye temperature and Poisson’s coefficient for chalcopyrite CuPN2 andHPN2. Finally, the
semi-classical Bolzmann theory is applied with BolzTrap code to compute the transport properties
such as thermal electrical conductivity, figure of merit and Seebeck coefficient for these materials.