The Investigation of the Cadmium Effect on Properties of ZnCdO Alloys Using Zn36-xCdxO36 Clusters |
| L. Ovsiannikovaa
Frantsevich Institute for Problems of Material Science, NASU, Kiev, Ukraine |
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| The structural, cohesive, and electronic properties of a fullerene-like Znn-xCdxOn (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). |
DOI: 10.12693/APhysPolA.126.1090 PACS numbers: 73.22.-f, 78.55.Et, 81.05.Dz, 81.07.Bc |