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A first-principles study of the transition metals doped ZnSe crystal synthesized by vapor phase thermal diffusion method

Transition metals (TM) doped ZnSe crystals were synthesized by vapor phase thermal diffusion method. The absorption spectra of TM2+-doped ZnSe crystal were measured. First-principles calculations of the electronic structure and optical properties of TM2+: ZnSe were performed. The results demonstrate that when Zn is replaced by a TM atom, impurity bands (IB) are created in the bandgap and additional absorption peak appears in infrared region. The experimental absorption spectra match well with the calculated results, which is identified by electronic calculations to be caused by d-d transitions of TM2+ ions.