TY - JOUR
T1 - Thermodynamic study on the chemical vapor deposition of silicon nitride from the SiCl4-NH3-H2 system
AU - Ren, Haitao
AU - Zhang, Litong
AU - Su, Kehe
AU - Zeng, Qingfeng
AU - Cheng, Laifei
N1 - Publisher Copyright:
© 2014 Elsevier B.V.
PY - 2015/1/1
Y1 - 2015/1/1
N2 - The gas-phase reaction thermodynamics in the chemical vapor deposition (CVD) process of preparing silicon nitride with the precursors of SiCl4-NH3-H2 was investigated with a relatively complete set of 161 species, in which the thermochemistry data were calculated with accurate model chemistry at G3(MP2) and G3//B3LYP levels combined with standard statistical thermodynamics. The data include the heat capacities, entropies, enthalpies of formation, and Gibbs energies of formation. Two condensed phase, silicon nitride (Si3N4) and silicon (Si) were taken into consideration. Based on these data, the distribution of the equilibrium concentration of the 161 species was obtained with the principle of chemical equilibrium. It was concluded that Si3N4 could be produced at the initial temperature of 300K up to the temperature 1560K, and the ideal deposition ratio r=SiCl4/(SiCl4+NH3) for Si3N4 was found to be 0.5.
AB - The gas-phase reaction thermodynamics in the chemical vapor deposition (CVD) process of preparing silicon nitride with the precursors of SiCl4-NH3-H2 was investigated with a relatively complete set of 161 species, in which the thermochemistry data were calculated with accurate model chemistry at G3(MP2) and G3//B3LYP levels combined with standard statistical thermodynamics. The data include the heat capacities, entropies, enthalpies of formation, and Gibbs energies of formation. Two condensed phase, silicon nitride (Si3N4) and silicon (Si) were taken into consideration. Based on these data, the distribution of the equilibrium concentration of the 161 species was obtained with the principle of chemical equilibrium. It was concluded that Si3N4 could be produced at the initial temperature of 300K up to the temperature 1560K, and the ideal deposition ratio r=SiCl4/(SiCl4+NH3) for Si3N4 was found to be 0.5.
KW - Accurate model chemistry
KW - Chemical vapor deposition
KW - Silicon nitride
KW - Thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=84919337875&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2014.11.003
DO - 10.1016/j.comptc.2014.11.003
M3 - 文章
AN - SCOPUS:84919337875
SN - 2210-271X
VL - 1051
SP - 93
EP - 103
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -