Strained Interface Defects in Silicon Nanocrystals

The surface of silicon nanocrystals embedded in an oxide matrix can contain numerous interface defects. These defects strongly affect the nanocrystals’ photoluminescence efficiency and optical absorption. Dangling‐bond defects are nearly eliminated by H2 passivation, thus decreasing absorption below the quantum‐confined bandgap and enhancing PL efficiency by an order of magnitude. However, there remain numerous other defects seen in absorption by photothermal deflection spectroscopy; these defects cause non‐radiative recombination that limits the PL efficiency to <15%. Using atomistic pseudopotential simulations, we attribute these defects to two specific types of distorted bonds: Si‐Si and bridging Si‐O‐Si bonds between two Si atoms at the nanocrystal surface.