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Ab initio characterization of arsenic vacancy diffusion pathways in GaAs with SIEST-A-RT

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Abstract

We use the SIEST-A-RT simulation technique to study in detail arsenic vacancy self-diffusion mechanisms in GaAs. Vacancy self diffusion is of fundamental importance for the understanding of semiconductor nanostructure formation. We find that the dominant mechanism for both -1 and +1 charge states is the plane-passing jump to the second neighbour. Contrary to the Ga vacancy, the height of the activation barrier is essentially independent of the charge state. Other, less probable, diffusion mechanisms are also discussed.

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Authors and Affiliations

  1. Département de Physique and Regroupement Québécois sur les Matériaux de Pointe, Université de Montréal, C.P. 6128, succ. Centre-ville, Montréal (Québec), H3C 3J7, Canada

    F. El-Mellouhi & N. Mousseau

  2. Service de Recherches de Métallurgie Physique, Commissariat l’Énergie Atomique-Saclay, 91191, Gif-sur-Yvette, France

    N. Mousseau

Authors
  1. F. El-Mellouhi
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  2. N. Mousseau
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Correspondence to F. El-Mellouhi or N. Mousseau.

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El-Mellouhi, F., Mousseau, N. Ab initio characterization of arsenic vacancy diffusion pathways in GaAs with SIEST-A-RT. Appl. Phys. A 86, 309–312 (2007). https://doi.org/10.1007/s00339-006-3761-3

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  • DOI: https://doi.org/10.1007/s00339-006-3761-3

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