The electronic structure and spectral properties of ZnO and its defects

The electronic structure of ZnO and its defects, which include intrinsic point defects and their complexes, have been calculated using full-potential linear Muffin-tin orbital method. According to our calculation data, the positions of the defect state levels have been determined in the energy band of ZnO. Based on the results above, we analysis the mechanism of the absorption and emission spectra of ZnO and discuss the effects of the electronic structure of complete ZnO and its defects on the spectral properties. (C) 2002 Elsevier Science B.V. All rights reserved.