TY - JOUR
T1 - Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor
AU - Deng, Juanli
AU - Su, Kehe
AU - Wang, Xin
AU - Zeng, Qingfeng
AU - Cheng, Laifei
AU - Xu, Yongdong
AU - Zhang, Litong
PY - 2009/1
Y1 - 2009/1
N2 - 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.
AB - 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.
KW - Chemical vapor deposition
KW - Equilibrium concentration distribution
KW - Methyltrichlorosilane pyrolysis
KW - Silicon carbide
KW - Thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=57849148917&partnerID=8YFLogxK
U2 - 10.1007/s00214-008-0478-8
DO - 10.1007/s00214-008-0478-8
M3 - 文章
AN - SCOPUS:57849148917
SN - 1432-881X
VL - 122
SP - 1
EP - 22
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 1-2
ER -