Nanocrystalline semiconductors are promising materials due to their versatile electronic and optical size-dependent properties significantly different from those of the corresponding bulk-like lattice. Their investigation has recently caused considerable experimental and theoretical interest. Powerful optical methods for study the electronic property of nanograins contains technique as: fluorescence, Raman scattering or electroluminescence. The Raman spectra are closely dependent upon the microstructure of the material, size and surface reconstruction of crystalline arrangement. The vibrational properties of nanosized heteroatom particles XY also change as the results of X/Y ratio. An analysis of experimentally obtained Raman spectra is difficult because of different stoichiometry of nanocrystallites and their amorphisation at the surface. Because of mentioned reason, the theoretical calculations may be helpful in analysis and explanation of experimentally obtained results. The theoretical frequencies allow a quantitative assignment of the experimental spectrum details. However, the calculation of Raman spectra of crystals and especially nanocrystallites are still uncommon.

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