Using density functional theory calculations and kinetic simulations, an investigation was made of the influence of B atoms on self-interstitial clustering in Si. From density functional theory calculations of neutral interstitial clusters with a single B atom (BsIn, n up to 4), it was found that the binding of B (BsIn → In–1 + BsI) became substantially weaker than that of an interstitial (BsIn → BsIn–1 + I) when n was greater than 4. This implied that B could be liberated while leaving an interstitial cluster behind. The kinetic simulations, including B liberation, explained well some of the reported experimental observations.

Catalytic Role of Boron Atoms in Self-Interstitial Clustering in Si. G.S.Hwang, W.A.Goddard: Applied Physics Letters, 2003, 83[5], 1047-9