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

Chun Yang (), Chong Yang, Ping Huang and Xiao Qin Liang
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Chun Yang: Computational Visualization and Virtual Reality Key, Laboratory of Sichuan Province, Sichuan Normal University, Chengdu 610068, 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

Surface Review and Letters (SRL), 2011, vol. 18, issue 06, 315-321

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.

Keywords: Surface diffusion; silicon; oxygen; adsorption kinetics; ab initioquantum chemical methods; calculations (search for similar items in EconPapers)
Date: 2011
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DOI: 10.1142/S0218625X11014692

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