Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations

Sangheon Lee; Gyeong S. Hwang

doi:10.1149/1.2727418

Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations

Sangheon Lee, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

We present an efficient computational method for determining the ground-state configurations of self-interstitial clusters in Si, based on a combination of continuous random network model, Metropolis Monte Carlo sampling, and Keating-like valence bond model. Using the new approach, we have determined the structure and stability of small interstitial clusters (I_n, 3 ≤ n ≤ 12). The results are in good agreement with first principles results.

Original language	English
Title of host publication	ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS
Subtitle of host publication	New Materials, Processes and Equipment, 3
Publisher	Electrochemical Society Inc.
Pages	339-344
Number of pages	6
Edition	1
ISBN (Electronic)	9781566775502
ISBN (Print)	9781566775502
DOIs	https://doi.org/10.1149/1.2727418
State	Published - 2007
Event	International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3 - 211th ECS Meeting - Chicago, IL, United States Duration: 6 May 2007 → 10 May 2007

Publication series

Name	ECS Transactions
Number	1
Volume	6
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Conference

Conference	International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3 - 211th ECS Meeting
Country/Territory	United States
City	Chicago, IL
Period	6/05/07 → 10/05/07

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10.1149/1.2727418

Cite this

Lee, S., & Hwang, G. S. (2007). Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations. In ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3 (1 ed., pp. 339-344). (ECS Transactions; Vol. 6, No. 1). Electrochemical Society Inc.. https://doi.org/10.1149/1.2727418

Lee, Sangheon ; Hwang, Gyeong S. / Structure and stability of small self-interstitial clusters in Si : Prediction by first principles-based Monte Carlo simulations. ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3. 1. ed. Electrochemical Society Inc., 2007. pp. 339-344 (ECS Transactions; 1).

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title = "Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations",

abstract = "We present an efficient computational method for determining the ground-state configurations of self-interstitial clusters in Si, based on a combination of continuous random network model, Metropolis Monte Carlo sampling, and Keating-like valence bond model. Using the new approach, we have determined the structure and stability of small interstitial clusters (In, 3 ≤ n ≤ 12). The results are in good agreement with first principles results.",

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Lee, S & Hwang, GS 2007, Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations. in ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3. 1 edn, ECS Transactions, no. 1, vol. 6, Electrochemical Society Inc., pp. 339-344, International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3 - 211th ECS Meeting, Chicago, IL, United States, 6/05/07. https://doi.org/10.1149/1.2727418

Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations. / Lee, Sangheon; Hwang, Gyeong S.
ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3. 1. ed. Electrochemical Society Inc., 2007. p. 339-344 (ECS Transactions; Vol. 6, No. 1).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Hwang, Gyeong S.

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N2 - We present an efficient computational method for determining the ground-state configurations of self-interstitial clusters in Si, based on a combination of continuous random network model, Metropolis Monte Carlo sampling, and Keating-like valence bond model. Using the new approach, we have determined the structure and stability of small interstitial clusters (In, 3 ≤ n ≤ 12). The results are in good agreement with first principles results.

AB - We present an efficient computational method for determining the ground-state configurations of self-interstitial clusters in Si, based on a combination of continuous random network model, Metropolis Monte Carlo sampling, and Keating-like valence bond model. Using the new approach, we have determined the structure and stability of small interstitial clusters (In, 3 ≤ n ≤ 12). The results are in good agreement with first principles results.

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BT - ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS

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Lee S, Hwang GS. Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations. In ECS Transactions - International Symposium on Advanced Gate Stack, Source/Drain and Channel Engineering for Si-based CMOS: New Materials, Processes and Equipment, 3. 1 ed. Electrochemical Society Inc. 2007. p. 339-344. (ECS Transactions; 1). doi: 10.1149/1.2727418

Structure and stability of small self-interstitial clusters in Si: Prediction by first principles-based Monte Carlo simulations

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