A density-functional tight-binding method was applied to the study of the energetics and dynamics of B defects in order to investigate a number of observed interstitial-driven phenomena, such as the transient enhanced diffusion of B in implanted Si samples and the formation of immobile B precipitates. Density-functional tight-binding method results for equilibrium structures and for the formation energies of various defect configurations containing a single B atom and a Si self-interstitial were considered. Density-functional tight-binding molecular dynamics simulations at finite temperatures permitted the investigation of B diffusivity at 900 to 1500K. The dynamics of B diffusion in Si were characterized by a migration energy of 0.7eV.

Energetics and Diffusivity of Atomic Boron in Silicon by Density-Functional-Based Tight-Binding Simulations. P.Alippi, L.Colombo, P.Ruggerone: Computational Materials Science, 2001, 22[1-2], 44-48