Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

P. Laukkanen, M. P.J. Punkkinen, J. Puustinen, H. Levämäki, M. Tuominen, K. Schulte, J. Dahl, J. Lång, H. L. Zhang, M. Kuzmin, K. Palotas, B. Johansson, L. Vitos, M. Guina, K. Kokko

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Abstract

Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.

Original languageEnglish
Article number195205
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume86
Issue number19
DOIs
Publication statusPublished - Nov 9 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Laukkanen, P., Punkkinen, M. P. J., Puustinen, J., Levämäki, H., Tuominen, M., Schulte, K., Dahl, J., Lång, J., Zhang, H. L., Kuzmin, M., Palotas, K., Johansson, B., Vitos, L., Guina, M., & Kokko, K. (2012). Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory. Physical Review B - Condensed Matter and Materials Physics, 86(19), [195205]. https://doi.org/10.1103/PhysRevB.86.195205