Catalytic role of boron atoms in self-interstitial clustering in Si

Using density functional theory ~DFT! calculations and kinetic simulations, we have investigated the influence of boron atoms on self-interstitial clustering in Si. From DFT calculations of neutral interstitial clusters with a single B atom ~BsIn, n<4!, we find that the binding of B ~BsIn→In21 1BsI) becomes substantially weaker than that of an interstitial ~BsIn→BsIn211I) when n>4. This implies boron can be liberated while leaving an interstitial cluster behind. Our kinetic simulations including the boron liberation explain well experimental observations reported by J. L. Benton et al., J. Appl. Phys. 82, 120 ~1997!. © 2003 American Institute of Physics. @DOI: 10.1063/1.1596729#