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

Laukkanen, P. and Punkkinen, M. P. J. and Puustinen, J. and Levämäki, H. and Tuominen, M. and Schulte, K. and Dahl, J. and Lång, J. and Zhang, H. L. and Kuzmin, M. and Palotás, Krisztián and Johansson, B. and Vitos, L. and Guina, M. and Kokko, K. (2012) Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory. Physical Review B, 86 (19). No.-195205. ISSN 1098-0121

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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.

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