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Pressure dependence of rate coefficients of unimolecular and chemical activation reactions connected to the potential energy wells of chlorinated monosilanes by RRKM calculations
Author(s) -
Noda Kaito,
Jagawa Yoshihiro,
Fuwa Akio,
Kunioshi Nílson
Publication year - 2021
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21502
Subject(s) - chemistry , rrkm theory , chlorosilane , thermodynamics , activation energy , work (physics) , chemical reaction , reaction rate constant , reaction rate , atmospheric temperature range , decomposition , silicon , kinetics , organic chemistry , quantum mechanics , physics , catalysis
Rate coefficients for elementary reactions connected to the potential energy wells of SiHCl 3 , SiH 2 Cl 2 , SiHCl 2 , and SiH 3 Cl, which are important Si 1 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.