Abstract
Using density-functional theory calculations we identified an interstitial-based fast boron diffusion mechanism in amorphous silicon. We found that interstitial-like point defects, omnipresent in as-implanted silicon, to be very stable in an amorphous network and can form highly mobile pair with Boron atoms. The transient existence of such point defects in amorphous silicon is suggested to play an important role in boron diffusion. We found the activation energy for this pathway to be 2.73 eV, in good agreement with experimental results. In addition, this mechanism is consistent with the experimentally reported transient and concentration-dependent features of boron diffusion in amorphous silicon.
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