Stability and dynamics of Frenkel pairs in si

Phys Rev Lett. 2007 Nov 23;99(21):215503. doi: 10.1103/PhysRevLett.99.215503. Epub 2007 Nov 20.

Abstract

Extensive experiments and calculation have shown that interstitials in p-Si diffuse athermally, leading to the conclusion that vacancy-interstitial pairs, or Frenkel pairs (FPs), either rapidly recombine or dissociate, even at cryogenic temperatures. More recent experiments, however, suggest that FPs persist to 150 K. Here we report first-principles calculations of FP properties and resolve the apparent conflict between experiments by showing that athermal interstitial diffusion is suppressed in proximal FPs due to vacancy-interstitial interactions.