Physical review. B, Condensed matter · 1994 · 71 citations · 9 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsSemiconductor MaterialsSolid State PhysicsCompound SemiconductorsElectronic Band StructureOptical Properties Of SolidsSemiconductor PhysicsWide Band Gap SemiconductorsWide-bandgap SemiconductorsBand GapBand Gap EnergyBand Gap PredictionBand TheoryDirect Band GapElectronic Band GapEnergy Band GapOptical Band Gap
The optical band gap of the filled tetrahedral semiconductor LiZnN [viewed as a hypothetical zinc-blende (ZnN${)}^{\mathrm{\ensuremath{-}}}$ lattice partially filled with He-like ${\mathrm{Li}}^{+}$ interstitials] was studied. The band-gap nature of LiZnN predicted theoretically by an ``interstitial insertion rule'' is confirmed to be direct with a forbidden gap of 1.91 eV at room temperature. The band gap is closer to a value calculated using a nonrelativistic augmented-spherical-wave method rather than that predicted from the empirical trend of band gaps between the filled tetrahedral (LiZnAs and LiZnP) and zinc-blende (GaAs and GaP) structures. The difference on the bonding character between the filled tetrahedral and zinc-blende compounds is discussed.
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