A study of the electronic structure and Schottky barriers at reconstructed Sn/Si interfaces

Abstract Self-consistent electronic structure calculations have been performed on the Sn/Si(111) (√3 × √3) and (2√3 × 2√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 (√3 × √3) interface is lower than that at the (2√3 × 2√3) interface by 0.27 eV. This is in good agreement with experiment.