Semi-empirical tightbinding bandstructures for II-VI zincblende compounds

Sylvester N. Ekpenuma, Charles W. Myles

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

We have used a modified version of the sp3s* semi-empirical nearest-neighbor tightbinding formalism to compute the bandstructures of the II-VI zincblende compounds ZnTe, ZnSe, ZnS, and HgSe. Our scheme includes the effects of spin-orbit coupling and, in contrast to previous sp3s* schemes which fit differences in diagonal tightbinding matrix elements to atomic energy differences, it fits every tightbinding parameter to available band structure data. The resulting parameters show that the scaling factors for the diagonal matrix elements used in previous sp3s* calculations are approximately valid for the compounds considered. The resulting bandstructures are in reasonable agreement with published pseudopotential calculations.

Original languageEnglish
Pages (from-to)93-100
Number of pages8
JournalJournal of Physics and Chemistry of Solids
Volume51
Issue number2
DOIs
StatePublished - 1990

Keywords

  • Brillouin zone
  • Electronic structure
  • bandstructure
  • tightbinding
  • zincblende compounds

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