First-principles investigation of the optical properties for rocksalt mixed metal oxide MgxZn1-xO

Auteurs :  Moufdi Hadjab, Smail BERRAH, Hamza ABID, Mohamed Issam ZIANE, Hamza BENNACER, Ali H. Reshak
Année : 2016
Domaine : Electronique
Type : Article de journal
Revue : Materials Chemistry and Physics
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés : alloys, Electronic materials, Optical materials, Ab initio calculations, Band-structure

Résumé : 

In this paper, we have presented a theoretical study of the optical properties for the cubic MgxZn1-xO(x = 0.0, 0.125, 0.375, 0.625, 0.875 and 1.0) alloys using the full-potential linearized augmented planewave (FP-LAPW) method based on the density functional theory (DFT). The local density approximation(LDA) was applied to calculate the structural properties. In order to explore the desired properties, the MgxZn1-xO alloys were modeled at various x compositions from 0.0 to 1.0 by step of 0.125. The recentlymodified semi-local Becke-Johnson potential with LDA correlation in the form of mBJ-LDA was used topredict the energy band gap, optical dielectric function, refractive index, absorption coefficient, reflectivity,optical conductivity and the electron energy loss of MgxZn1-xO alloys. The obtained results show good agreement with the experimental data, which indicate that the investigated ternary alloys areamong promising material for the fabrication of electronic, optoelectronic devices and their applications.