Role of<i>d</i>orbitals in valence-band offsets of common-anion semiconductors

Abstract

We show through all-electron first-principles electronic structure calculations of core levels that, contrary to previous expectations, the valence-band offsets in the common-anion semiconductors AlAs-GaAs and CdTe-HgTe are decided primarily by intrinsic bulk effects and that interface charge transfer has but a small effect on these quantities. The failure of previous models is shown to result primarily from their decision to omit cation d orbitals.