A STUDY OF THE ELECTRONIC-STRUCTURE AND SCHOTTKY BARRIERS AT RECONSTRUCTED SN SI INTERFACES

Self-consistent electronic structure calculations have been performed on the Sn/Si(111) (square-root 3 x square-root 3) and (2 square-root 3 x 2 square-root 3) reconstructed surfaces and the Schottky barrier height deduced. The geometric structure of these surfaces was determined by molecular dynamics simulations with the interaction between atoms being described by a valence force field model. We find that the barrier height at the (square-root 3 x square-root 3) interface is lower than that at the (2 square-root 3 x 2 square-root 3) interface by 0.27 eV. This is in good agreement with experiment.