First-principles study of diffusion of Li, Na, K and Ag in ZnO.
J Phys Condens Matter
; 21(34): 345802, 2009 Aug 26.
Article
en En
| MEDLINE
| ID: mdl-21715789
Based on ab initio total energy calculations, Li, Na and Ag interstitials are found to be stable with at least a 1.56 eV energy barrier to transform to a zinc substitutional site in ZnO, whereas K interstitial has a relatively small energy barrier at 0.79 eV. The isolated dopant substitutional defects (Li(Zn), Na(Zn), K(Zn) and Ag(Zn)) are found to be rather stable, with at least a 3.4 eV energy barrier to transform to an interstitial site. All of the dopant interstitials (Li(i), Na(i), K(i) and Ag(i)) are fast diffusers. The diffusion of Li interstitial is isotropic, whereas the diffusion of Na, K and Ag interstitials is highly anisotropic. Fundamental processes of the vacancy-assisted mechanisms are systematically investigated and specific values of the energy barriers are obtained.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Asunto de la revista:
BIOFISICA
Año:
2009
Tipo del documento:
Article
Pais de publicación:
Reino Unido