Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica

Chin Lung Kuo; Sangheon Lee; Gyeong S. Hwang

doi:10.1063/1.2974757

Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica

Chin Lung Kuo, Sangheon Lee, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

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

10 Scopus citations

Abstract

Based on gradient corrected periodic density functional theory calculations, we present the formation, structure, and diffusion of SiO pairs in a -SiO2. We find that a SiO pair preferentially undergoes transformation into an O vacancy through a twofold-coordinated Si atom. We determine the pathways for SiO pair→divalent Si→O vacancy transformation and divalent Si diffusion, along with O vacancy diffusion. Based on these results, we also discuss how the presence of SiO pairs can enhance Si self-diffusion in a -SiO2.

Original language	English
Article number	054906
Journal	Journal of Applied Physics
Volume	104
Issue number	5
DOIs	https://doi.org/10.1063/1.2974757
State	Published - 2008

Bibliographical note

Funding Information:
We acknowledge the National Science Foundation (Grant Nos. CAREER-CTS-0449373 and ECS-0304026), the Semiconductor Research Corporation (Grant No. 1413-001), and the Robert A. Welch Foundation (Grant No. F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.

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title = "Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica",

abstract = "Based on gradient corrected periodic density functional theory calculations, we present the formation, structure, and diffusion of SiO pairs in a -SiO2. We find that a SiO pair preferentially undergoes transformation into an O vacancy through a twofold-coordinated Si atom. We determine the pathways for SiO pair→divalent Si→O vacancy transformation and divalent Si diffusion, along with O vacancy diffusion. Based on these results, we also discuss how the presence of SiO pairs can enhance Si self-diffusion in a -SiO2.",

author = "Kuo, {Chin Lung} and Sangheon Lee and Hwang, {Gyeong S.}",

note = "Funding Information: We acknowledge the National Science Foundation (Grant Nos. CAREER-CTS-0449373 and ECS-0304026), the Semiconductor Research Corporation (Grant No. 1413-001), and the Robert A. Welch Foundation (Grant No. F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.",

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doi = "10.1063/1.2974757",

language = "English",

volume = "104",

journal = "Journal of Applied Physics",

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T1 - Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica

AU - Kuo, Chin Lung

AU - Lee, Sangheon

AU - Hwang, Gyeong S.

N1 - Funding Information: We acknowledge the National Science Foundation (Grant Nos. CAREER-CTS-0449373 and ECS-0304026), the Semiconductor Research Corporation (Grant No. 1413-001), and the Robert A. Welch Foundation (Grant No. F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.

PY - 2008

Y1 - 2008

N2 - Based on gradient corrected periodic density functional theory calculations, we present the formation, structure, and diffusion of SiO pairs in a -SiO2. We find that a SiO pair preferentially undergoes transformation into an O vacancy through a twofold-coordinated Si atom. We determine the pathways for SiO pair→divalent Si→O vacancy transformation and divalent Si diffusion, along with O vacancy diffusion. Based on these results, we also discuss how the presence of SiO pairs can enhance Si self-diffusion in a -SiO2.

AB - Based on gradient corrected periodic density functional theory calculations, we present the formation, structure, and diffusion of SiO pairs in a -SiO2. We find that a SiO pair preferentially undergoes transformation into an O vacancy through a twofold-coordinated Si atom. We determine the pathways for SiO pair→divalent Si→O vacancy transformation and divalent Si diffusion, along with O vacancy diffusion. Based on these results, we also discuss how the presence of SiO pairs can enhance Si self-diffusion in a -SiO2.

UR - http://www.scopus.com/inward/record.url?scp=51849104126&partnerID=8YFLogxK

U2 - 10.1063/1.2974757

DO - 10.1063/1.2974757

M3 - Article

AN - SCOPUS:51849104126

SN - 0021-8979

VL - 104

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 5

M1 - 054906

ER -

Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica

Abstract

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