Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 89.

• Articles • Previous Articles     Next Articles

Theoretical Investigation of CdX and ZnX(X=Te, Se, S)

XU Shu-Hong, WANG Chun-Lei, CUI Yi-Ping*   

  1. Advanced Photonics Center, School of Electronic Science and Engineering, Southeast University, Nanjing 210096, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: CUI Yi-Ping. E-mail: cyp@seu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 60877024)资助.

Abstract:

Zinc blende and wurtzite structures CdX, ZnX(with X=Te; Se and S) clusters are investigated in this paper. The analyzed results show that the lowest vibrational frequencies, HOMO-LUMO gaps, dipole moment and Raman spectra present regular changes. The calculated absorption peaks shift to blue in order of CdTe, CdSe, CdS in CdX structures and ZnTe, ZnSe, ZnS in ZnX clusters. Finally, WBI values prove that Cd and Zn atoms have stronger interaction with Te atom than with Se and S atoms.

Key words: Raman spectrum; Absorbed spectrum; Cluster

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