PSEUDOPOTENTIAL CALCULATIONS OF THE VALENCE-BAND OFFSETS AT THE ZNSE/GE, ZNSE/GAAS, AND GAAS/GE (110) INTERFACES - EFFECTS OF THE GA AND ZN 3D ELECTRONS

Valence-band offsets at semiconductor interfaces involving Zn and Ga atoms are calculated using a first-principles pseudopotential technique. We show that accurate results can be obtained, with the 3d electrons treated as core states, provided that nonlinear, core exchange-correlation corrections are included. In this work the ZnSe/Ge, ZnSe/GaAs, and GaAs/Ge (110) interfaces have been considered. The calculated valence-band offsets are in excellent agreement with the experimental data and with linear-muffin-tin-orbital calculations (in which the 3d electrons are treated as valence states). Furthermore, we show that such effects can be incorporated into the model-solid theory of Van de Walle and Martin.