Electronic structure of generic semiconductors: Antifluorite silicide and III-V compounds

Abstract

The perturbation potential which transmutes a homopolar column-IV diamondlike semiconductor into either a heteropolar zinc-blende-like III-V or II-VI compound or an antifluorite semiconductor can be thought of as consisting of a sum of two terms: (i) a long-range Coulomb dipole potential Δ$V_{\mathrm{dip}(\mathrm{r}}$) associated with the different valence of the atoms of the compound relative to the atoms in the diamondlike system, and (ii) the remaining, short-range and primarily repulsive core pseudopotential Δ$V_{\mathrm{CC}(\mathrm{r}}$) (a ‘‘central-cell’’ correction). Whereas Δ$V_{\mathrm{dip}(\mathrm{r}}$) is common to all members of a given structural class (e.g., all III-V or all II-VI compounds or all antifluorite silicides), defining thereby generic semiconductors, the central-cell potential Δ$V_{\mathrm{CC}(\mathrm{r}}$) carries the specific signature of each atom, distinguishing therefore members of a given class from each other.