A study of the properties of materials based on the wide bandgap zinc oxide semiconductor, which are promising for application in optoelectronics, photovoltaics and nanoplasmonics. The structural and optical properties of solid solution Zn1−xCdxO films with different cadmium content, are studied. The samples are grown using magnetron sputtering on sapphire backing. Low-temperature photoluminescence spectra revealed emission peaks associated with radiative recombination processes in those areas of the film that have varying amounts of cadmium. X-ray phase analysis showed the presence of a cadmium oxide cubic phase in these films. Theoretical studies of the solid solution thermodynamic properties allowed for a qualitative interpretation of the observed experimental phenomena. It is established that the growth of the homogeneous solid solution film is possible only at high temperatures, whereas regions of inhomogeneous composition can be narrowed through elastic deformation, caused by the mismatch of the film-backing lattice constants. The driving forces of the spinodal decomposition of the Zn1−xCdxO system are identified. Fullerene-like clusters of Znn−xCdxOn are used to calculate the bandgap and the cohesive energy of ZnCdO solid solutions. The properties of transparent conductive ZnO films, doped with Group III donor impurities (Al, Ga, In), are examined. It is shown that oxygen vacancies are responsible for the hole trap centers in the zinc oxide photoconductivity process. We also examine the photoluminescence properties of metal-ZnO nanocomposite structures, caused by surface plasmons.

The electronic structure of the ground state of fullerene-like and wurtzite-like ZnnOn and Znn−xCdxOn clusters has been investigated by computer physics methods. A relative evaluation of the stability and band gap width of clusters depending on the number of atoms in the cluster and its geometry has been performed. The model of a fullerene-like (ZnO)60 particle with a mixed sp 3 /sp 2 type of bonds has been constructed. A (ZnO)12cluster of T h symmetry was taken as a base of the model. Within the framework of the B3LYP electron density hybrid functional method with a set of 3-21G(d) split valence basis functions, a numerical investigation of the inuence of the incorporation of cadmium (33%) into the ZnO matrix on the electronic structure and the band gap width has been performed.

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).

The structural, cohesive and electronic properties of fullerene-like isolated Zn44Cd4O48 cluster with consideration of CdO phase clusterization are studied in the frames of density functional theory B3LYP/3-21G(d). It is revealed that an enlargement of CdO phase content in Zn44Cd4O48 cluster leads to nonlinear rapid increase in cohesive energy and cluster stability, as well as band-gap energy shrinkage.

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