Shallow electron states of bounded intrinsic stacking faults in silicon

Abstract

The electronic structure of bounded intrinsic stacking faults in silicon is studied. Especially the influence of the stacking fault width on the electronic states in the band gap is investigated. The extended defect studied comprises an intrinsic stacking fault with two reconstructed 90\ifmmode^\circ\else\textdegree\fi{} partials as boundaries. The atomic structure is determined by different valence force fields. These are the Keating potential, the bond-charge model, and an anharmonic version of the bond-charge model. The electronic structure is calculated by linear combinations of atomic orbitals. Ten Gaussian-type atomic orbitals of s-, p-, and d-type are used, and up to fourth-nearest-neighbor interactions are taken into account. The levels in the band gap are evaluated by the recursion method for nonorthogonal basis functions, and by a continued fraction representation of the local density of states.