Understanding structure and electronic properties of extended self-interstitial defects in silicon

The results of an atomistic investigation on the coalescence mechanisms of self-interstitial (311) defects are presented. Formation energies and equilibrium configurations of defect structures are determined by tight-binding molecular dynamics simulation. We focus on the characterization of the lattice strain held around the defect complex: By means of the determination of the atomic stress distribution, we discuss how it may influence the formation mechanisms of the planar (311) structures. We also attempt a correlation between structural features and electronic properties through the analysis of defect-related orbitals occupations and inverse participation ratios.