Valence-band offset at the Si/GaP (110) interface

We present the results of self-consistent ab initio pseudopotential calculations of the valence-band offset at the Si/GaP (110) interface. For the abrupt interface we find an offset of 0.55 eV including spin-orbit splittings, self-energy corrections, and the effects of atomic relaxation. We also study how much the atomic interdiffusion across the interface can modify the offset and attribute to Si-Ga swaps the discrepancy between the commonly accepted experimental value of 0.80 eV and our results for the abrupt interface. (C) 1996 American Institute of Physics.