Surface and near surface defects in δ-doped Si(1 1 1)

The B/Si(1 1 1)- (√3 x √3)R30° surface reconstruction has recently been used as a platform for supramolecular assembly. However, our understanding of the native defects in this delta-doped system and their corresponding scanning tunnelling microscopy (STM) signatures is incomplete. So we have studied this system using ab initio total energy calculations and scanning tunneling microscopy. We find that although perturbations to the equilibrium geometry of the surface are in general weak, the perturbations to the electronic structure can be quite strong due to the presence of dangling bonds composed of Si-3p(z) orbitals. Additionally, we propose a possible structure for a previously unidentified defect that appears in positive bias constant-current STM images as an equilateral triangular arrangement of Si adatoms with attenuated intensity.