First-Principles Study of the Step Oxidation at Vicinal Si(001) Surfaces

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概要

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• By carrying out ab initio total-energy and electronic-structure calculations, possible initial oxidation structures at vicinal Si(001) surfaces with alternate single-layer $S_{\text{A}}$ and $S_{\text{B}}$ 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 $S_{\text{B}}$ 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.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2006-03-15

著者

• Yeom Han

  Institute Of Physics And Applied Physics Yonsei Univrsity

• Sugino Osamu

  Institute Of Applied Physics The University Of Tsukuba

• Yu Byung

  Department Of Liberal Arts And Science Hankuk Aviation University

• Ohno Takahisa

  National Institute For Materials Science

• PARK Kyoungwan

  Department of Nano Science & Technology, University of Seoul

• Kong Ki-jeong

  Korea Research Institute of Chemical Technology, P. O. Box 107, Daejeon 305-600, Korea

• Kim Hanchul

  Korea Research Institute of Standards and Science, P. O. Box 102, Daejeon 305-600, Korea

• Chung Chun-Hyung

  Institute of Physics and Applied Physics, Yonsei University, Seoul 120-749, Korea

• Lyo In-Whan

  Institute of Physics and Applied Physics, Yonsei University, Seoul 120-749, Korea

• Miyamoto Yoshiyuki

  Fundamental Research Labs., NEC Corporation, 34 Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan

• Sugino Osamu

  Institute for Solid State Physics, University of Tokyo, Kashiwa, Chiba 277-8581, Japan

• Ohno Takahisa

  National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

• Yeom Han

  Institute of Physics and Applied Physics, Yonsei University, Seoul 120-749, Korea

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