Abstract
Extended first-principles calculations have been performed to give a microscopic description of the local structure and their related electrical and optical properties for chromium doped zinc selenide (Cr2+: ZnSe) with different doping non-uniformity. Cr2+: ZnSe models with different Cr locations and distributions were built. The electronic band structure, density of state and complex dielectric constant of each model were calculated. It is proved that the distance between the two dopants Cr2+ ions can affect the local crystal structure of ZnSe, which makes the crystal changes from isotropic to anisotropic. The refractive index, extinction coefficient, absorption coefficient and reflectance spectra indicate the optical anisotropy of the non-uniformity Cr2+: ZnSe. The optical anisotropy is essentially caused by the unbalanced interaction between doped Cr2+ ions.
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