The investigation of the cadmium effect on properties of alloys ZnCdO by the density functional theory using clusters ZnZn36-xCdxO36


I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Electron Microscopy and Strength of Materials - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2014, #20


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 и 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). It was revealed that the calculated band-gap energy (2,827 eV) for cluster Zn34Cd2O36 (~6% (at.) Cd) is very close to the experimental value of the band-gap (2,87 eV) for films Zn0.94Cd0.06O grown by rf magnetron sputtering technique. Full text download