Density-functional study of organic-inorganic hybrid single crystal ZnSe(C 2H 8N 2) 1/2

Huaxiang Fu, Jing Li

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The density functional analysis of complex organic-inorganic hybrid chalcogenide ZnSe(C 2H 8N 2) 1/2 single crystals was presented. It was observed that the inorganic Zn-Se bonds changed little when going from the pure ZnSe to hybrid ZnSe(en) 1/2. The hybrid single crystal was found to has a direct band gap. It was also found that the the band-edge electronic states of the hybrid dominantly came from the inorganic semiconductor layers.

Original languageEnglish
Pages (from-to)6721-6725
Number of pages5
JournalJournal of Chemical Physics
Issue number14
Publication statusPublished - Apr 8 2004


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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