Etude Ab Initio des Propriétés Structurales, Élastiques et Électroniques de l’Oxydo-Nitride GaZnNO

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Titre:	Etude Ab Initio des Propriétés Structurales, Élastiques et Électroniques de l’Oxydo-Nitride GaZnNO
Auteur(s):	RédaMohammed, BOUFATAH
Mots-clés:	DFT, FP-LAPW, GaNZnO, non-isovalent, Stability, Electronic Properties. DFT, FP-LAPW, GaNZnO, non-isovalent, Stabilité, Propriétés électroniques.
Date de publication:	5-jui-2018
Editeur:	28-04-2019
Référence bibliographique:	salle des theses
Résumé:	We studied the structural and electronic properties of the hypothetical cubic structure (GaN)1/(ZnO)1 in superlattice. The stability of the structure is verified by the elastic properties and the comparison of the total energy with its wurtzite stable phase. The calculated bandgap is slightly indirect and slightly lower than that its parent binaries. This indicates a strong bowing parameter. We have found that the origin of this decrease is attributed to the repulsion p-d of the Zn-N bond and the presence of the p-electron of oxygen. We hope that our predictive results can serve as a reference for future theoretical as well as experimental research of nonisovalent materials.
URI/URL:	http://dspace.univ-tlemcen.dz/handle/112/14134
Collection(s) :	Doctorat LMD en en Physique

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