Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 19, 195205- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2012. Vol. 86, no 19, 195205- p.
Initio Molecular-Dynamics, Total-Energy Calculations, Augmented-Wave Method, Nitrogen Incorporation, Beam Epitaxy, Basis-Set, Alloys, Semiconductors, Efficiency, Germanium
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-107070DOI: 10.1103/PhysRevB.86.195205ISI: 000310867600002ScopusID: 2-s2.0-84869034405OAI: oai:DiVA.org:kth-107070DiVA: diva2:575360
FunderSwedish Research CouncilEU, European Research Council
QC 201212102012-12-102012-12-062012-12-10Bibliographically approved