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First principles calculations of structural, electronic and opticalproperties of Zn1-xBexSeyTe1-y quaternary alloys

Auteurs : A. Boumaza, O. Nemiri, K. BOUBENDIRA, S. Ghemid, H. Meradji, F. El Haj Hassan
Année : 2014
Domaine : Physique
Type : Publication
Revue : Computational Materials Science
Résumé en PDF : (résumé en pdf)
Fulltext en PDF : (.pdf)
Mots clés : alloys, Ab initio calculations, Electronic structure, optical properties

Résumé :

The structural, electronic and optical properties of Zn1-xBexSeyTe1-y quaternary alloys are investigatedusing the full potential-linearized augmented plane wave (FP-LAPW) method within density functionaltheory (DFT). We used both the Wu–Cohen and the Engel–Vosko generalized gradient approximationsof the exchange-correlation energy that are based on the optimization of the total energy and the corre-sponding potential, respectively. Some basic physical properties, such as lattice constant, bulk modulus,electronic band structures, and optical properties (dielectric constant and refractive index) are calculated,nonlinear dependence on the compositions x and y are found. In addition, the energy band gap of zinc-blende Zn1-xBexSeyTe1-y quaternary alloys lattice matched to GaAs substrate is investigated. To ourknowledge this is the first quantitative theoretical investigation on Zn1-xBexSeyTe1-y quaternary alloysand still awaits experimental confirmations