  Using a first-principle pseudopotential approach, we have investigated the
Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100)
junctions, and their dependence on the semiconductor chemical composition and
surface termination. A model based on linear-response theory is developed,
which provides a simple, yet accurate description of the barrier-height
variations with the chemical composition of the semiconductor. The larger
barrier values found for the anion- than for the cation-terminated surfaces are
explained in terms of the screened charge of the polar semiconductor surface
and its image charge at the metal surface. Atomic scale computations show how
the classical image charge concept, valid for charges placed at large distances
from the metal, extends to distances shorter than the decay length of the
metal-induced-gap states.

Materials Science