Investigation of ZnmCdnXy (y = m + n; X = Te, Se and S) Clusters with TDDFT Method Article

cited authors

  • Wang, C; Xu, S; Ye, L; Lei, W; Cui, Y

fiu authors

abstract

  • Based on zinc blende and wurtzite structures of experimental ZnTe and CdTe nanocrystals, ZnmCdnXy (X = Te, Se and S) clusters were investigated using DFT/B3LYP/LANL2DZ. From analyses of their characters of conformations, HOMO-LUMO gaps, Raman and absorption spectra, Mulliken charges and WBI (Wiberg Bond Index) values, we have discovered that ZnmCdnTey, ZnmCdnSey and ZnmCdnSy molecules had similar characters. In this paper, characters of ZnmCdnTey were investigated in detail. First, we have found that HOMO-LUMO gaps, Raman spectra, absorption spectra, bond lengths and Mulliken charges of doping Zn2CdTe3, ZnCd2Te3, Zn3CdTe4, Zn2Cd2Te4 and ZnCd3Te4 structures were in the scope of corresponding naked ZnTe and CdTe clusters. These characters of doping ZnmCdnTey molecules show that their stabilities are good. Second, comparing with ZnTe structures, the wavelengths of the absorption peaks of doping ZnmCdnTey clusters shift to red in water environment. Moreover, with increasing of the number of Cd atom, their wavelengths of the absorption peaks gradually shift to red. This conclusion is consistent with the experimental fact. Third, Raman spectra of pure ZnTe clusters have higher frequencies than corresponding naked CdTe structures. As for doping molecules, the frequencies of their Raman spectra gradually shift to low frequencies with increasing of Cd atoms' number. © 2011 Springer Science+Business Media, LLC.

publication date

  • March 1, 2011

Digital Object Identifier (DOI)

start page

  • 49

end page

  • 58

volume

  • 22

issue

  • 1