Electronic structure of the ideal vacancies in Ge, GaAs and ZnSe crystals

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Abstract
The authors study the electronic structure of the various charge states of the ideal vacancies in Ge, GaAs and ZnSe crystals in the tight-binding approximation. They show that the vacancy states are strongly localised on the orbitals of the neighbouring atoms but that they are localised more on the s or on the p orbitals depending upon the chemical nature of the neighbours of the vacancy. The authors study also the splitting between the A1 and T2 vacancy levels as a function of the hopping integrals between two of their nearest neighbours; they show that the absolute and relative importances of these hopping integrals depend also upon the chemical nature of the neighbours of the vacancy. They study also the charge states of the vacancies and give estimates for the effective Coulomb interaction U. The results are compared with available calculations and experiments.