Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor

Juanli Deng, Kehe Su, Xin Wang, Qingfeng Zeng, Laifei Cheng, Yongdong Xu, Litong Zhang

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

The gas-phase reaction thermodynamics in the chemical vapor deposition system of preparing silicon carbide via methyltrichlorosilane pyrolysis is investigated with a relatively complete set of 226 species, in which the thermodynamic data of 163 species are evaluated in this work with accurate model chemistry G3(MP2) and G3//B3LYP calculations combined with standard statistical thermodynamics. The data include heat capacity (C p,m θ ), entropy (S m θ ), enthalpy of formation (Δf H m θ ) and Gibbs free energy of formation (Δf G m θ ). All the results are consistent with the available reliable experiments. Based on these thermodynamic data, the equilibrium concentration distribution of the 226 possible species in 300-2,000 K is evaluated with the chemical equilibrium principle under a typical experimental condition. It is shown that the theoretical results are in very good agreement with the experiments. We conclude that the present work is instructive for experiments with different conditions.

Original languageEnglish
Pages (from-to)1-22
Number of pages22
JournalTheoretical Chemistry Accounts
Volume122
Issue number1-2
DOIs
StatePublished - Jan 2009

Keywords

  • Chemical vapor deposition
  • Equilibrium concentration distribution
  • Methyltrichlorosilane pyrolysis
  • Silicon carbide
  • Thermodynamics

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