Charge-dependent migration pathways for the Ga vacancy in GaAs

Fadwa El-Mellouhi, Normand Mousseau

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Using a combination of the local-basis ab initio program SIESTA and the activation-relaxation technique we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to the second neighbor using two different mechanisms, as well as to the first and fourth neighbors following various mechanisms. We find that the height of the energy barrier is sensitive to the Fermi level and generally increases with the charge state. Migration pathways themselves can be strongly charge dependent and may appear or disappear as a function of the charge state. These differences in transition state and migration barrier are explained by the charge transfer that takes place during the vacancy migration.

Original languageEnglish
Article number205207
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number20
DOIs
Publication statusPublished - 22 Nov 2006
Externally publishedYes

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Vacancies
Gallium
Energy barriers
Fermi level
gallium
Charge transfer
Chemical activation
charge transfer
activation
gallium arsenide
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Charge-dependent migration pathways for the Ga vacancy in GaAs. / El-Mellouhi, Fadwa; Mousseau, Normand.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 74, No. 20, 205207, 22.11.2006.

Research output: Contribution to journalArticle

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