Electronic structure of CdTe:Hg

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Abstract
The authors have used their Green function method to study the electronic structure of an isolated mercury impurity at the substitutional cation sites of cubic CdTe. They find that the mercury potential is strong enough to lower a hyperdeep s-like state below the valence band of CdTe. This weakens the covalent bond and leads to changes in the valence density of states. They also find localised resonances at the bottom of the conduction band. It follows that HgCdTe alloys cannot be adequately described by the virtual crystal approximation. Their prediction is in good accord with the experimental and theoretical findings of W.E. Spicer et al. (1982).