First-principle calculation of electronic structure and optical properties of ZnAl₂O₄

The electronic structure, density of state, population analysis and optical properties of the ZnAl₂O₄ have been calculated using the first-principle density function theory method. The results indicate that ZnAl₂O₄ is a direct semiconductor material with a band gap of 3.91 eV. The valence band is composed of the density of states of O2p, Zn3d electrons and the conduction band is composed of Al3s, 3p electrons. ZnAl₂O₄ is a compound which have both ion bond and covalent bond. Moreover, dielectric functions, refractive index and extinction coefficient of ZnAl₂O₄ were analyzed in terms of calculated band structure and density of state. The static dielectric constant ε₁(0) and the reflectivity n₀ are 3.35 and 1.83, respectively.