First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25 - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25

Résumé

This article reports for the first time an in-depth ab initio computational study on intrinsic point defects in Sr4Al14O25 that serves as host lattice for numerous phosphors. Defect Formation Enthalpies (DFEs) and defect concentrations were computed considering the supercell approach for different oxygen atmospheres. The charge transition levels have been determined for several point defects in their thermodynamically stable state and their impact on the electronic structure of the ideal unfaulted material is discussed. Our simulations demonstrated that the formation of most of native point defects is energy intensive under oxygen-rich, -intermediate or -poor synthesis conditions, except for the oxygen vacancies under O-poor atmosphere.
Fichier principal
Vignette du fichier
Sr4Al14O25___RSC.pdf (2.76 Mo) Télécharger le fichier
Sr4Al14O25___RSC-SI.pdf (7.93 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03547198 , version 1 (07-07-2022)

Identifiants

Citer

William Lafargue-Dit-Hauret, Camille Latouche, Mathieu Allix, Bruno Viana, Stéphane Jobic. First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25. Physical Chemistry Chemical Physics, 2022, 24 (4), pp.2482-2490. ⟨10.1039/d1cp03906g⟩. ⟨hal-03547198⟩
70 Consultations
49 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More