Origin of Pb1 center at SiO2Si(100) interface: First-principles calculations

Koichi Kato, Takahiro Yamasaki, and Tsuyoshi Uda
Phys. Rev. B 73, 073302 – Published 3 February 2006

Abstract

Based on first-principles calculations, we studied the generation behavior of Pb centers at SiO2Si interfaces, especially for Pb1 centers, under oxidation of Si(100) surfaces. Pb1 centers were found to be formed through successive O bridge-bond formation in oxidation processes. Pb1 centers are generated first after Pb0 center generation, but both types of Pb center can exist simultaneously at the same SiO2Si interface. The atomic and electronic structures of Pb1 centers agree with both the theoretically and the experimentally approved hyperfine structures, and the energy levels of gap states at Pb centers correspond well with the experimental observations.

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  • Received 14 October 2005

DOI:https://doi.org/10.1103/PhysRevB.73.073302

©2006 American Physical Society

Authors & Affiliations

Koichi Kato

  • Advanced LSI Technology Laboratory, Toshiba Corporate Research and Development Center, 1 Komukai Toshiba-cho, Saiwai-ku, Kawasaki 210-8582, Japan

Takahiro Yamasaki

  • Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan

Tsuyoshi Uda

  • AdvanceSoft Corp. Center for Collaborative Research, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan

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Vol. 73, Iss. 7 — 15 February 2006

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