Electronic structure of a stepped silicon surface

Abstract

The surface has an average (111) orientation with up and down steps of a double-layer height. The step edges run along the (110) direction and result in atoms with either one or two dangling bonds. The calculation is carried out in a simple linear-combination-of-atomic-orbitals approach and self-consistency is rudimentarily achieved. Density of states projected at various atoms and electronic charge densities are presented. The Fermi level is found to be lowered by 0.3 eV with respect to the corresponding value for the (111) perfect surface, in good agreement with experiment.