Prediction of semiconductor heterojunction discontinuities from bulk band structures

We present a first attempt to predict heterojunction band lineups from the bulk band structures of the participating semiconductors, without invoking free surface properties. Band structures and electrostatic potentials are calculated by a self-consistent pseudopotential. A simple electrostatic matching scheme lines up the electrostatic potentials, and through them the band structures. Predicted lineups are in good qualitative agreement with known lineups, and even in some cases particularly GaAs– (Al,Ga)As in good quantitative agreement.