First-principles study of the step oxidation at vicinal Si(001) surfaces

Byung Deok Yu; Kyoungwan Park; Hanchul Kim; Chun Hyung Chung; Han Woong Yeom; In Whan Lyo; Ki Jeong Kong; Yoshiyuki Miyamoto; Osamu Sugino; Takahisa Ohno

doi:10.1143/JJAP.45.2144

First-principles study of the step oxidation at vicinal Si(001) surfaces

Byung Deok Yu, Kyoungwan Park, Hanchul Kim, Chun Hyung Chung, Han Woong Yeom, In Whan Lyo, Ki Jeong Kong, Yoshiyuki Miyamoto, Osamu Sugino, Takahisa Ohno

Department of Physics

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

4 Scopus citations

Abstract

By carrying out ab initio total-energy and electronic-structure calculations, possible initial oxidation structures at vicinal Si(001) surfaces with alternate single-layer S_A and S_B steps were studied. A new oxidation structure that is more stable than the previously proposed backbond-oxidation models on flat terraces of Si(001) was found. The new oxidation structure is located at the rebonded S_B step and consists of a -Si-O- chain structure aligned along the step edge. This chain structure was found to be able to effectively reduce the number of dangling bonds (DBs) at the step edge. This indicates that the reduction of the number of the step-edge DBs plays a crucial role in the formation of the oxidation complex at steps with the local strain. For more detailed information, the electronic properties of the oxidation structure that was found therein were also determined. The calculated site-projected density of states and the scanning tunneling microscopy images of the oxidation structure were found to be clearly distinct from those of the clean vicinal Si surface.

Original language	English
Pages (from-to)	2144-2147
Number of pages	4
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	45
Issue number	3 B
DOIs	https://doi.org/10.1143/JJAP.45.2144
State	Published - 27 Mar 2006

Keywords

Density of states
Electronic structure
First-principles calculation
Oxidation
Scanning tunneling microscopy
Si(001) surface

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10.1143/JJAP.45.2144

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title = "First-principles study of the step oxidation at vicinal Si(001) surfaces",

abstract = "By carrying out ab initio total-energy and electronic-structure calculations, possible initial oxidation structures at vicinal Si(001) surfaces with alternate single-layer SA and SB steps were studied. A new oxidation structure that is more stable than the previously proposed backbond-oxidation models on flat terraces of Si(001) was found. The new oxidation structure is located at the rebonded SB step and consists of a -Si-O- chain structure aligned along the step edge. This chain structure was found to be able to effectively reduce the number of dangling bonds (DBs) at the step edge. This indicates that the reduction of the number of the step-edge DBs plays a crucial role in the formation of the oxidation complex at steps with the local strain. For more detailed information, the electronic properties of the oxidation structure that was found therein were also determined. The calculated site-projected density of states and the scanning tunneling microscopy images of the oxidation structure were found to be clearly distinct from those of the clean vicinal Si surface.",

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author = "Yu, {Byung Deok} and Kyoungwan Park and Hanchul Kim and Chung, {Chun Hyung} and Yeom, {Han Woong} and Lyo, {In Whan} and Kong, {Ki Jeong} and Yoshiyuki Miyamoto and Osamu Sugino and Takahisa Ohno",

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AU - Yu, Byung Deok

AU - Park, Kyoungwan

AU - Kim, Hanchul

AU - Chung, Chun Hyung

AU - Yeom, Han Woong

AU - Lyo, In Whan

AU - Kong, Ki Jeong

AU - Miyamoto, Yoshiyuki

AU - Sugino, Osamu

AU - Ohno, Takahisa

PY - 2006/3/27

Y1 - 2006/3/27

N2 - By carrying out ab initio total-energy and electronic-structure calculations, possible initial oxidation structures at vicinal Si(001) surfaces with alternate single-layer SA and SB steps were studied. A new oxidation structure that is more stable than the previously proposed backbond-oxidation models on flat terraces of Si(001) was found. The new oxidation structure is located at the rebonded SB step and consists of a -Si-O- chain structure aligned along the step edge. This chain structure was found to be able to effectively reduce the number of dangling bonds (DBs) at the step edge. This indicates that the reduction of the number of the step-edge DBs plays a crucial role in the formation of the oxidation complex at steps with the local strain. For more detailed information, the electronic properties of the oxidation structure that was found therein were also determined. The calculated site-projected density of states and the scanning tunneling microscopy images of the oxidation structure were found to be clearly distinct from those of the clean vicinal Si surface.

AB - By carrying out ab initio total-energy and electronic-structure calculations, possible initial oxidation structures at vicinal Si(001) surfaces with alternate single-layer SA and SB steps were studied. A new oxidation structure that is more stable than the previously proposed backbond-oxidation models on flat terraces of Si(001) was found. The new oxidation structure is located at the rebonded SB step and consists of a -Si-O- chain structure aligned along the step edge. This chain structure was found to be able to effectively reduce the number of dangling bonds (DBs) at the step edge. This indicates that the reduction of the number of the step-edge DBs plays a crucial role in the formation of the oxidation complex at steps with the local strain. For more detailed information, the electronic properties of the oxidation structure that was found therein were also determined. The calculated site-projected density of states and the scanning tunneling microscopy images of the oxidation structure were found to be clearly distinct from those of the clean vicinal Si surface.

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KW - Electronic structure

KW - First-principles calculation

KW - Oxidation

KW - Scanning tunneling microscopy

KW - Si(001) surface

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ER -

First-principles study of the step oxidation at vicinal Si(001) surfaces

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