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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry