Self-interstitial kinetics and transient phenomena in Si crystals

We elucidated the relationship between structural evolution of Interstitial (I) type defects and the I super-saturation behavior. Two kinetic approaches, validated by quantum mechanical calculations, are used: the Kinetic Lattice Monte Carlo (KLMC) and the Non-Lattice Kinetic Monte Carlo (NKMC). The KLMC model is based on a effective interaction between defective atoms, therefore it can gain access to the atomic details of the cluster structural evolution, whilst the NKMC approach is based only on cluster energetic. The discrepancy between the I supersaturation behavior predicted by the two kinetic approaches demonstrates how, during a far-from equilibrium stage, even the features of average (experimentally observable) quantities is strongly affected by the correspondent aggregate structural evolution.