Energy-band profile and interface potential step in the theory of semiconductor heterojunctions

Abstract The dependence of the energy-band profile at the interface on the interface potential step and bulk properties of the two semiconductors in epitaxial contact is investigated. In order to clarify the main concepts we develop firstly a one-dimensional model of a heterojunction between monatomic and diatomic semiconductors and calculate from first principles − eV 0 , Δ E c and Δ E v . The natural pass to a rigorous three-dimensional treatment is performed on the basis of the two-band narrow-gap approach to the theory of heterojunctions between semiconductors with gaps opened in the centre or the edges of the Brillouin zones. Relations are again derived between the potential step and the relevant band-edge discontinuities.