First principle study of native point defects in (ZnO)_n nanoclusters (n = 34, 60)

First principle investigations of native point defects in (ZnO)_n nanoclusters (n = 34, 60) based on density-functional theory within the general gradient approximation plus Hubbard U, for different types of isomers, were performed. For each type of defect, an optimization (relaxation) of structures geometry was performed and the basic properties of the band structure were investigated. The values for formation energy, HOMO–LUMO gap, as well as the partial density of states for each cluster were investigated to establish the influence of the defects on the electronic properties of the (ZnO)_n nanoclusters. It was determined that the most favorable defects of the clusters structure were Zn and O vacancies.