A1 Refereed original research article in a scientific journal
Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory
Authors: 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
Publisher: AMER PHYSICAL SOC
Publication year: 2012
Journal: Physical Review B
Journal name in source: PHYSICAL REVIEW B
Journal acronym: PHYS REV B
Article number: ARTN 195205
Number in series: 19
Volume: 86
Issue: 19
Number of pages: 7
ISSN: 1098-0121
DOI: https://doi.org/10.1103/PhysRevB.86.195205
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.
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.
UTU Research Portal