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

Nilson Kunioshi*, Yoshiki Fujimura, Akio Fuwa, Katsunori Yamaguchi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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
Publication statusPublished - 2018 Dec


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

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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