Dynamics of reactions inhibiting epitaxial growth of Si(100) surfaces via interaction with hydrogen chloride

Nilson Kunioshi, Yoshiki Fujimura, Akio Fuwa, Katsunori Yamaguchi

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    The dynamics of reactions of HCl at growing Si(100) surfaces was investigated through computational methods, using clusters of different sizes and shapes. The analysis was conducted through Gaussian09 at the B3LYP/6-31G(d,p) level. It was found that adsorption of HCl on H-passivated dimers does not proceed as easily as on non-passivated dimers. In addition, analysis of reactions between HCl and a SiCl2 moiety adsorbed on a surface dimer indicated that HCl can lead to detachment of the SiCl2 moiety from the surface in the form of a SiCl2 or a SiHCl3 molecule, or to diffusion of the moiety to a neighboring dimer. However, when the dimer on which SiCl2 adsorbs had been H-passivated prior to adsorption, the reaction of HCl with the SiCl2 moiety becomes significantly more difficult. H-passivation of surface dimers seems thus to promote surface growth by protecting the surface against HCl adsorption and by preventing detachment or diffusion of the adsorbed SiCl2 moiety, which is pointed out as an important intermediate in the growth mechanism. These results are in consonance with evidence found for the convenience of H-passivation of surface dimers prior to silicon deposition, already published in the literature.

    Original languageEnglish
    Pages (from-to)28-35
    Number of pages8
    JournalComputational Materials Science
    Volume155
    DOIs
    Publication statusPublished - 2018 Dec 1

    Fingerprint

    Epitaxial Growth
    hydrogen chlorides
    Hydrochloric Acid
    Dimer
    Epitaxial growth
    Dimers
    surface reactions
    Hydrogen
    dimers
    Interaction
    Adsorption
    Passivation
    detachment
    passivity
    adsorption
    Surface Growth
    Silicon
    Computational methods
    Computational Methods
    Molecules

    Keywords

    • Quantum chemical calculations
    • Reaction dynamics
    • Silicon surfaces
    • Surface reactions

    ASJC Scopus subject areas

    • Computer Science(all)
    • Chemistry(all)
    • Materials Science(all)
    • Mechanics of Materials
    • Physics and Astronomy(all)
    • Computational Mathematics

    Cite this

    Dynamics of reactions inhibiting epitaxial growth of Si(100) surfaces via interaction with hydrogen chloride. / Kunioshi, Nilson; Fujimura, Yoshiki; Fuwa, Akio; Yamaguchi, Katsunori.

    In: Computational Materials Science, Vol. 155, 01.12.2018, p. 28-35.

    Research output: Contribution to journalArticle

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