Pressure dependence of rate coefficients of unimolecular and chemical activation reactions connected to the potential energy wells of chlorinated monosilanes by RRKM calculations

Kaito Noda, Yoshihiro Jagawa, Akio Fuwa, Nílson Kunioshi

Research output: Contribution to journalArticlepeer-review

Abstract

Rate coefficients for elementary reactions connected to the potential energy wells of SiHCl3, SiH2Cl2, SiHCl2, and SiH3Cl, which are important Si1 species in chemical vapor deposition (CVD) processes that use chlorosilanes as silicon source gases, were determined through Rice–Ramsperger–Kassel–Marcus (RRKM) theory for various conditions of temperature and pressure. Many of the unimolecular decomposition channels and chemical activation reactions investigated in this work were found to be in the fall-off regime under subatmospheric to moderately high-pressure conditions, so that it is expected that accurate modeling of the gas phase in chlorosilane CVD reactors requires careful determination of the rate coefficients as functions of temperature and pressure for the conditions of interest, instead of using high-pressure limit rate coefficients. The rate coefficients determined here were tabulated using Chebyshev coefficients and can be used in simulations of systems under a wide range of temperature and pressure conditions.

Original languageEnglish
JournalInternational Journal of Chemical Kinetics
DOIs
Publication statusAccepted/In press - 2021

Keywords

  • ab initio calculations
  • chemical vapor deposition
  • chlorosilane
  • gas-phase kinetics
  • Rice–Ramsperger–Kassel–Marcus calculations

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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