Abstract
ABSTRACTUsing density functional theory calculations within the generalized gradient approximation, we have investigated the structure, energetics, bonding, and diffusion behavior of Si interstitials and boron-interstitial pairs at the Si/SiO2 interface. We find that interstitials are significantly stabilized at the Si/SiO2 interface and prefer to reside on the SiO2 side rather than the Si side. Due to the interstitial stabilization, boron-interstitial pairs are likely to be easily dissociated in the vicinity of the Si/SiO2 interface. This study provides valuable insight into interstitial annihilation and boron precipitation at the interface.
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