Structural analysis of dilute-nitride zinc blende InxGa1−xNyAs1−y cluster by a semiempirical quantum chemistry study
2007 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 101, no 12, 123707-1-123707-6 p.Article in journal (Refereed) Published
We have studied the total energy of a series of dilute-nitride zinc blende Inx Ga1-x Ny As1-y cluster configurations using a semiempirical quantum chemistry method. It was found that In-N bonding is favorable from an energy point of view when the N atom is substitutional (replacing an As atom at the regular zinc blende lattice site) and the In mole fraction is smaller than 25%. In-N bonding is always favorable when the N atom is interstitial. Furthermore, an analysis of the incorporation of N-N pairs showed that substitutional incorporation is favored over interstitial. In addition, the dissociation of a N-N pair was found to depend on the local environment, being either In rich or In-free, along the dissociation trajectory when the average In mole fraction is high. The theoretical results are in agreement with experimental results.
Place, publisher, year, edition, pages
2007. Vol. 101, no 12, 123707-1-123707-6 p.
Bonding; Dissociation; Indium compounds; Nitrides; Quantum chemistry; Structural analysis; Lattice site; Mole fraction; N-N pairs; Total energy
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-8238DOI: 10.1063/1.2748626ISI: 000247625700067ScopusID: 2-s2.0-34547354484OAI: oai:DiVA.org:kth-8238DiVA: diva2:13503
QC 201007302008-04-182008-04-182010-07-30Bibliographically approved