Reformulation of the tight-binding theory of band offset at semiconductor heterojunction

Abstract

In a tight-binding approach, the band offset involves the valence band maxima and hybrid energy; and previously, these have been calculated from first-principles Hartree–Fock method. Here, we reformulate the tight-binding approach in terms of quantum defects so that band offsets could be calculated from the measured atomic spectroscopic term values. As a result, the calculated band offsets are found to be in reasonable agreement with experiment for a number of existing heterojunctions.