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FIRST-PRINCIPLES STUDY OF THE ADSORPTION AND DIFFUSION OFO2ON ASi(001)SURFACE

Author

Listed:
  • CHUN YANG

    (Computational Visualization and Virtual Reality Key, Laboratory of Sichuan Province, Sichuan Normal University, Chengdu 610068, China;
    State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, China)

  • CHONG YANG

    (Institute of Solid-State, Sichuan Normal University, Chengdu 610068, China)

  • PING HUANG

    (Department of Physics, Sichuan Normal University, Chengdu 610068, China)

  • XIAO QIN LIANG

    (College of Chemistry, Sichuan Normal University, Chengdu 610068, China)

Abstract

We apply a first-principles molecular-dynamics method based on the density functional theory to calculate several initial configurations of anO2molecule adsorbed on aSi(001)surface. The bonding processing, adsorption energy, dynamic track, and diffusion coefficient are investigated. The results indicate that the adsorption process may be divided into four stages: physical adsorption, chemical adsorption early stage, chemical adsorption late stage, and the superficial stable state. TheSi=Ostructure, theSi–O–Sisurface oxygen-bridge structure, and theSi–O–Sioxygen-bridge structure where oxygen atoms are inserted into the backbonds between the surface and the second layer of silicon atoms in the stable adsorption structures, are beneficial to the formation of the silica tetrahedral structure. We conclude that the remarkable difference between the diffusion coefficients during the physical adsorption stage leads to different diffusion paths, which results in the formation of two concomitant stable structures in the early process of silicon surface oxidation.

Suggested Citation

  • Chun Yang & Chong Yang & Ping Huang & Xiao Qin Liang, 2011. "FIRST-PRINCIPLES STUDY OF THE ADSORPTION AND DIFFUSION OFO2ON ASi(001)SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 18(06), pages 315-321.
    • Handle: RePEc:wsi:srlxxx:v:18:y:2011:i:06:n:s0218625x11014692
    DOI: 10.1142/S0218625X11014692
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