A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory
Tekijät: Laukkanen P, Punkkinen MPJ, Puustinen J, Levamaki H, Tuominen M, Schulte K, Dahl J, Lang J, Zhang HL, Kuzmin M, Palotas K, Johansson B, Vitos L, Guina M, Kokko K
Kustantaja: AMER PHYSICAL SOC
Julkaisuvuosi: 2012
Journal: Physical Review B
Tietokannassa oleva lehden nimi: PHYSICAL REVIEW B
Lehden akronyymi: PHYS REV B
Artikkelin numero: ARTN 195205
Numero sarjassa: 19
Vuosikerta: 86
Numero: 19
Sivujen määrä: 7
ISSN: 1098-0121
DOI: https://doi.org/10.1103/PhysRevB.86.195205
Tiivistelmä
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.
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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