Electronic structure of substitutional 3d transition atom impurities in silicon

Abstract

We report the results of a self-consistent calculation within the local density approximation for all the substitutional 3d transition atom (TA) impurities in an extended silicon host crystal using the quasi band Green's function method. Chemical trends in the gap state energies and 3d-line resonances are discussed as well as trends in the effective electronic configuration of TA impurities. An explanation for the remarkable property that many different charged states of TA impurities exist in the narrow band gap, despite the fact that the corresponding ionized states of the free TA span a range of ∼ 60 eV, is proposed.