Electronic structure of boron and aluminum <i>δ</i>-doped layers in silicon

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum δ-doped layers in silicon with densities above solid solubility limit. We use density functional theory predict band structure effective mass values such δ layers, first modeling them as ordered supercells. Structural relaxation is found have a significant impact impurity energies masses but not layers. However, disorder lead flattening bands cases. calculate local states doping potential for these demonstrating that their influence highly localized spatial extents at most 4 nm. conclude acceptor exhibit different electronic features dependent atom ordering. This suggests prospects controlling properties if details chemistry can be fine-tuned.