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 he ight 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 barri er height at the (square-root 3 x square-root 3) interface is lower th an that at the (2 square-root 3 x 2 square-root 3) interface by 0.27 e V. This is in good agreement with experiment.