Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄and ZnGa₂Te₄

Abstract

We have performed a first-principles investigation for the family of compounds ZnGa2X4 (X = S, Se, Te). The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We reveal that ZnGa2S4 and ZnGa2Se4 have direct band gaps, while ZnGa2Te4 has an indirect band gap. The local density approximation band gaps are found to be very different in two structures, while the lattice parameters and bulk moduli are similar. We extend Cohen's empirical formula for zinc-blende compounds to this family of compounds. The pressure coefficients are calculated and metallization pressures are discussed. We find that aig remains fairly constant when the group-VI element X is varied in ZnGa2X4(II–III2—VI4).