Tight-binding model including cationdorbitals to predict valence-band offset in zinc-blende semiconductor heterojunctions

We extend Harrison’s tight-binding model by incorporating cation d orbitals as base functions, and present a formulation to predict the valence-band offset of semiconductor heterojunctions. By testing the formulation in ${\mathrm{In}}_{1\mathrm{-}\mathit{x}}$ ${\mathrm{Ga}}_{\mathit{x}}$ ${\mathrm{As}}_{\mathit{y}}$ ${\mathrm{P}}_{1\mathrm{-}\mathit{y}}$ lattice matched to InP and ${\mathrm{Ga}}_{1\mathrm{-}\mathit{x}}$ ${\mathrm{Al}}_{\mathit{x}}$As, it is shown that cation d orbitals considerably affect valence-band maximum energy and, hence, have a significant influence on the band-offset problem.