Abstract
In the present density functional calculations of structural, electronic and optical properties of wurtzite MgxZn1−xTe ternary alloys, lattice constants (a0, c0) and band-gap (Eg) increases almost linearly with increasing Mg-concentration x. All the wurtzite specimens under this system are direct band-gap (Γ − Γ) semiconductors. Hexagonal symmetry results optical anisotropy in each specimen. Prominent peaks in the dielectric function spectra of the considered specimen are originated due to electronic excitations from Te-5p to Mg-4s, 3p and/or Zn-5s, 4p states. Nature of compositional variation of band-gap is opposite to the same of static dielectric constant, static refractive index and static reflectivity.
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