On the origin of Si nanocrystal formation in a Si suboxide matrix

We examined mechanisms underlying Si nanocrystal formation in Si-rich SiO₂ using a combination of quantum mechanical and Monte Carlo (MC) simulations. We find that this process is mainly driven by suboxide penalty arising from incomplete O coordination, with a minor contribution of strain, and it is primarily controlled by O diffusion rather than excess Si diffusion and agglomeration. The overall behavior of Si cluster growth from our MC simulations based on these fundamental findings agrees well with experiments.