The Investigation of the Cadmium Effect on Properties of ZnCdO Alloys Using $Zn_{36-x}Cd_{x}O_{36}$ Clusters

The structural, cohesive, and electronic properties of a fullerene-like $Zn_{n-x}Cd_{x}O_{n}$ (n=36) clusters have been investigated within the framework of the electron density hybride functional method (B3LYP) with a set of 3-21G(d) split valence basis functions. These clusters are used as a model in an investigation of the change in the band-gap width in the case of the substitution of Zn atoms by Cd atoms in the ZnO matrix in ZnCdO ternary structures. The presented investigations showed that a substitution of Zn atom to Cd (5.5, 11, 16.7, 22 and 33 at.% Cd) leads to reduction of cluster stability and monotonous decrease of energy gap (0.145, 0.259, 0.354, 0.436, 0.586 eV, accordingly).