Adsorption of single oxygen atoms on vicinal Si(001) surfaces: Lattice relaxation and Si oxidation

Jin Nam Yeo; Lan Hee Yang; B. D. Yu

doi:10.3938/jkps.54.115

Adsorption of single oxygen atoms on vicinal Si(001) surfaces: Lattice relaxation and Si oxidation

Jin Nam Yeo, Lan Hee Yang, B. D. Yu

Department of Physics

University of Seoul

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

1 Scopus citations

Abstract

By employing ab initio electronic structure calculations, we investigated the adsorption of single oxygen atoms on vicinal Si(001) surfaces with single-layer SA and SB steps. The calculations in this study showed that the oxygen adatom preferetially adsorbs not only on the rebond sites of the rebonded step-edge Si atoms (RSAs) at the S_B step but also on the backbond site of the down Si atom of the step-edge Si dimer on the upper terrace of the S_B step. For more detailed information, the electronic properties of the adsorption structures of the oxygen adatoms were also examined. All these calculations showed that the lattice relaxation of the RSAs near the rebonded S_B step played a significant role in the adsorption of the single oxygen atoms on the vicianl Si(001) surfaces with the single-layer steps.

Original language	English
Pages (from-to)	115-120
Number of pages	6
Journal	Journal of the Korean Physical Society
Volume	54
Issue number	1
DOIs	https://doi.org/10.3938/jkps.54.115
State	Published - Jan 2009

Keywords

Ab initio calculations
Lattice relaxation
Si oxidation
Single-layer steps
Vicinal Si(001) surfaces

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10.3938/jkps.54.115

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abstract = "By employing ab initio electronic structure calculations, we investigated the adsorption of single oxygen atoms on vicinal Si(001) surfaces with single-layer SA and SB steps. The calculations in this study showed that the oxygen adatom preferetially adsorbs not only on the rebond sites of the rebonded step-edge Si atoms (RSAs) at the SB step but also on the backbond site of the down Si atom of the step-edge Si dimer on the upper terrace of the SB step. For more detailed information, the electronic properties of the adsorption structures of the oxygen adatoms were also examined. All these calculations showed that the lattice relaxation of the RSAs near the rebonded SB step played a significant role in the adsorption of the single oxygen atoms on the vicianl Si(001) surfaces with the single-layer steps.",

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T1 - Adsorption of single oxygen atoms on vicinal Si(001) surfaces

T2 - Lattice relaxation and Si oxidation

AU - Yeo, Jin Nam

AU - Yang, Lan Hee

AU - Yu, B. D.

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N2 - By employing ab initio electronic structure calculations, we investigated the adsorption of single oxygen atoms on vicinal Si(001) surfaces with single-layer SA and SB steps. The calculations in this study showed that the oxygen adatom preferetially adsorbs not only on the rebond sites of the rebonded step-edge Si atoms (RSAs) at the SB step but also on the backbond site of the down Si atom of the step-edge Si dimer on the upper terrace of the SB step. For more detailed information, the electronic properties of the adsorption structures of the oxygen adatoms were also examined. All these calculations showed that the lattice relaxation of the RSAs near the rebonded SB step played a significant role in the adsorption of the single oxygen atoms on the vicianl Si(001) surfaces with the single-layer steps.

AB - By employing ab initio electronic structure calculations, we investigated the adsorption of single oxygen atoms on vicinal Si(001) surfaces with single-layer SA and SB steps. The calculations in this study showed that the oxygen adatom preferetially adsorbs not only on the rebond sites of the rebonded step-edge Si atoms (RSAs) at the SB step but also on the backbond site of the down Si atom of the step-edge Si dimer on the upper terrace of the SB step. For more detailed information, the electronic properties of the adsorption structures of the oxygen adatoms were also examined. All these calculations showed that the lattice relaxation of the RSAs near the rebonded SB step played a significant role in the adsorption of the single oxygen atoms on the vicianl Si(001) surfaces with the single-layer steps.

KW - Ab initio calculations

KW - Lattice relaxation

KW - Si oxidation

KW - Single-layer steps

KW - Vicinal Si(001) surfaces

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Adsorption of single oxygen atoms on vicinal Si(001) surfaces: Lattice relaxation and Si oxidation

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