Abstract
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.
Original language | English |
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Article number | 084309 |
Journal | Journal of Applied Physics |
Volume | 102 |
Issue number | 8 |
DOIs | |
State | Published - 2007 |
Bibliographical note
Funding Information:The authors greatly acknowledge the National Science Foundation (CAREER-CTS-0449373 and ECS-0304026) and the Welch Foundation (F-1535) for their financial support. They would also like to acknowledge the Texas Advanced Computing Center for use of their computing resources.