Abstract
In this paper, conformations of the ternary structures ZnSe(Te), ZnS(Te), ZnS(Se), CdSe(Te), CdS(Te) and CdS(Se) were optimized, and their orbital, spectra have been investigated at the B3LYP/LANL2DZ level. First, we have found some rules which agreed with experimental results. HOMO–LUMO gaps, WBI values and the wavelengths of the absorption peaks of ternary structures changed gradually with the ratio of Te, Se and S atoms in ternary structures. Second, analysis of Raman spectra revealed that doped structures had the spectra of two relevant binary clusters. Namely, Raman spectra of ternary ZnSe(Te) clusters had the Raman peaks of ZnSe and ZnTe. In this way, with the help of the Raman spectra, the formations of the ternary structures can be determined in experiment. This was important to estimate during synthesis progress. Finally, calculated results have proved that ZnS and CdS structures had the shorter wavelengths of the absorption peaks, the higher excited energies of singlets, and good stability.
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