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

Decai Yu; Sangheon Lee; Gyeong S. Hwang

doi:10.1063/1.2800268

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

Decai Yu, Sangheon Lee, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

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
Article number	084309
Journal	Journal of Applied Physics
Volume	102
Issue number	8
DOIs	https://doi.org/10.1063/1.2800268
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.

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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.",

author = "Decai Yu and Sangheon Lee and Hwang, {Gyeong S.}",

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. ",

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AU - Lee, Sangheon

AU - Hwang, Gyeong S.

N1 - 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.

PY - 2007

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N2 - 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.

AB - 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.

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

Abstract

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