Study of donor Al impurity state in ZnO by fullerene like model

In this article the fullerene like Zn32Al4O36 cluster was investigated. The optimized geometry, cohesive and electronic properties of this cluster with different distribution of Al-O pairs were studied. The defect formation energies (V-zn, O-i) and Al ionization energies were calculated. 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 to formulate recommendations for technological conditions of films deposition, with improved electroactivity. (C) 2017 Elsevier Ltd. All rights reserved.