Energy level calculations of the reconstructed 90° partial dislocation in silicon

Abstract

An LCAO scheme taking into account 10 atomic orbitals ( s-, p-, and d-type) applied to a supercell containing 256 atoms is used to calculate the bound states of the reconstructed 90° partial dislocation in Si. The results differ significantly from our earlier calculations on the unreconstructed 90° partial using the same method. We find two bands separate from each other in the entire Brillouin zone and the upper band penetrates deep into the indirect band gap which is in contradiction with the general opinion that core reconstruction clears the band gap of dislocation states.