Ab initio calculation of fundamental properties of CdxZn1-xTe ternary alloys in the zinc-blende structure

作者：Saib S; Benyettou S; Bouarissa N^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2015, 68: 184-189.

DOI：10.1016/j.physe.2014.12.014

• Electronic structure
• CdxZn1-xTe
• Ab initio
• Solar cells

A theoretical study is carried out on the fundamental properties of zinc-blende CdxZn1-xTe ternary system using first-principles pseudopotential plane-wave method based on the density functional perturbation theory under the virtual crystal approximation. Electronic exchange and correlation energies are calculated within the local density approximation using the Perdew and Zunger functional parameterization. Features such as lattice constant, elastic constants, sound velocity, Debye temperature, dielectric constants and phonon frequencies have been calculated and their compositional dependence on the Cd content in CdxZn1-xTe has been examined and discussed. Generally, our results are found to be in good agreement with those reported in the literature. The information derived from the present study may be useful for solar cells applications.

• 出版日期2015-4