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

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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 θ p,m ), entropy (S θm ), enthalpy of formation (Δf H θm ) and Gibbs free energy of formation (Δf G θm ). 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.

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Acknowledgments

Part of the calculations was performed in the High Performance Computing Center of the Northwestern Polytechnical University. Supports by the National Natural Science Foundation of China (No. 50572089, No. 50642039) and the Chinese 973 Fundamental Research are greatly acknowledged.

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Authors and Affiliations

  1. School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072, People’s Republic of China

    Juanli Deng, Kehe Su & Xin Wang

  2. National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072, People’s Republic of China

    Qingfeng Zeng, Laifei Cheng, Yongdong Xu & Litong Zhang

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  1. Juanli Deng
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Correspondence to Kehe Su.

Electronic supplementary material

Below is the link to the electronic supplementary material.

214_2008_478_MOESM1_ESM.doc

Supplement Material 1 Fundamental vibrational frequencies (cm−1) (scaled by 0.9573 [1]) and IR intensities (km·mole−1) calculated with B3PW91/6-31G(d) of the 163 molecules (DOC 183 kb)

214_2008_478_MOESM2_ESM.doc

Supplement Material 2 Heat capacity C θ p,m(298.15 K) and entropy S θm (298.15 K) predicted with standard statistical thermodynamicsa (DOC 156 kb)

Supplement Material 3 Polynomial (equation (5)a) fit of heat capacities for temperature in 298.15-2000 K (DOC 374 kb)

214_2008_478_MOESM4_ESM.doc

Supplement Material 4 G3(MP2) and G3//B3LYP energy (U 0 K), thermal correction to enthalpy (H corr) and to Gibbs free energy (G corr) (in Hartrees) at 298.15 Ka (DOC 308 kb)

214_2008_478_MOESM5_ESM.doc

Supplement Material 5 Δf H m Ө(298.15 K) and Δf G m Ө(298.15 K) of gaseous species predicted with G3//B3LYP theory (DOC 170 kb)

214_2008_478_MOESM6_ESM.doc

Supplement Material 6 U 0 K, thermal correction to enthalpy at 298.15 K, Δf H m Ө(298.15 K) of 14 Si m C n (3≤m+n≤6) clusters [1] predicted with G3//B3LYP theory (DOC 63 kb)

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Deng, J., Su, K., Wang, X. et al. Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor. Theor Chem Account 122, 1–22 (2009). https://doi.org/10.1007/s00214-008-0478-8

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