The study of the behavior of Al impurity in ZnO lattice by a fullerene like model

L.I. Ovsiannikova; G.V. Lashkarev; V.V. Kartuzov; D.V. Myroniuk; M.V. Dranchuk; A.I. Ievtushenko

doi:10.15330/pcss.22.2.204-208

Authors

L.I. Ovsiannikova Frantsevich Institute for Problems of Materials Science, NASU
G.V. Lashkarev Frantsevich Institute for Problems of Materials Science, NASU
V.V. Kartuzov Frantsevich Institute for Problems of Materials Science, NASU
D.V. Myroniuk Frantsevich Institute for Problems of Materials Science, NASU
M.V. Dranchuk Frantsevich Institute for Problems of Materials Science, NASU
A.I. Ievtushenko Frantsevich Institute for Problems of Materials Science, NASU

DOI:

https://doi.org/10.15330/pcss.22.2.204-208

Keywords:

Fullerene like model, Zinc Oxide, Al Ionization energy, ; Native defects formation energies, ZnO packing defects

Abstract

The fullerene like Zn₃₂Al₄O₃₆ clusters were investigated and the oxygen interstitial O_i acceptor intrinsic defect formation energy as well as Al ionization energy were calculated. The effect of lattice packing defects on the electroactivity of Al impurity was investigated. Analysis of the defects formation energies shows the smaller formation energy of interstitial O_i in a comparison with a formation of Zn vacancy. This allows us to formulate recommendations of technological conditions for films deposition, with improved electroactivity of Al donor.

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