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Planar intergrowth structures in the ZnO-In2O3 system
Ist Teil von
Philosophical magazine. A, Physics of condensed matter. Defects and mechanical properties, 1997-12, Vol.76 (6), p.1187-1201
Ort / Verlag
London: Taylor & Francis Group
Erscheinungsjahr
1997
Link zum Volltext
Quelle
Taylor & Francis Journals Auto-Holdings Collection
Beschreibungen/Notizen
The accommodation of In
2
O
3
in the ZnO wurtzite structure was investigated using a combination of atomistic simulation and HREM techniques. At low concentrations, indium ions are incorporated on zinc sites with creation of zinc vacancies to maintain charge neutrality; defect clustering involving two indium substitutional ions surrounding a zinc vacancy is energetically favourable. At higher concentrations, indium oxide is accommodated by a series of intergrowth phases, consisting of extended planar defects stacked along the c-axis of the hexagonal wurtzite structure. The proposed model for the In
2
O
3
-(ZnO)
m
phases consists of two indium oxide layers oriented along (0001) planes of ZnO separted by a ZnO wurtzite layer m/2 unit cells thick; each wurtzite region is displaced from the next by a translation of ⅓ (01
1
0). The associated solution energies of these respective intergrowth phases are similar in magnitude, and are much lower than solution energies for both isolated defects and defect clusters.