With the aim of tailoring the properties of efficient interband solar cells we
investigate localized impurity states in different II-VI wide gap semiconductors.
As the host material we chose binary, ternary and quaternary compounds of the
family (Zn,Cd)(Se,Te). The impurity band is formed by isoelectronic oxygen states replacing VI-group atom. For technological applications the impurity band should be positioned within the fundamental band gap. We investigate the role of the local environment around the impurity by changing the composition of the oxygen neighboring shells. The atomic scale effects of the electronic structure and in particular the localization are studied with the ab initio pseudopotential approach and the Wannier function analysis [1,2].
[1] www.pwscf.org
[2] www.wannier.org

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1. Non-Collinear Instability of Ferromagnetic Mn₅Ge₃ compound