Origin of vacancy and interstitial stabilization at the amorphous-crystalline Si interface

Abstract

Using plane-wave pseudopotential density functional theory calculations, we have investigated the behaviors of neutral interstitials and vacancies at the amorphous-crystalline (a–c)Si interface. A continuous random network model is employed in the construction of defect-free a-c interface structure. We find that both vacancies and interstitials prefer to reside on the amorphous side of the interface. In both cases, the most stable defects occur 3–4Å from the a-c interface. Vacancy stabilization is found to be due to strain relief provided to the substrate lattice while interstitial stabilization is due largely to bond rearrangement arising from interstitial integration into the substrate lattice. We also discuss the effect of the “spongelike” behavior of the amorphous phase toward native defects on ultrashallow junction formation in the fabrication of ever-shrinking electronic devices.