Reformulated tight binding calculation for band discontinuity at CdTe/HgxCd1−xTe heterointerfaces and their type I-type III transitions

A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/HgxCd1−xTe interface in the s2p2 configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point.