Nature of the band discontinuities at semiconductor heterojunction interfaces

A clear correlation was found between experimental heterojunction valence-band discontinuities locally measured by photoemission spectroscopy and the LCAO results of the Harrison model. In particular, we found that the theoretical discontinuities are accurate within 0.1–0.15 eV for lattice-matched interfaces. Empirical corrections for the bond-length difference in lattice-mismatched interfaces generally improve the agreement between theory and experiment.