Study on the Growth Mechanism of Chlorocarbon Radicals on the Surface of CVD Diamond (100)

Xiao Gang Jian; Ji Bo Hu

doi:10.4028/www.scientific.net/KEM.907.83

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 907Study on the Growth Mechanism of Chlorocarbon...

Study on the Growth Mechanism of Chlorocarbon Radicals on the Surface of CVD Diamond (100)

Abstract:

In the CH₃Cl/H₂ atmosphere, the adsorption process of various active chlorocarbon groups (CH₂Cl, CHCl, CCl) and CH₃ on the surface of clean diamond used density functional theory (DFT) calculations during CVD process. The reaction heat and activation energy of the active sites on the adsorption reconstituted surface of D-CH₃ and D-CH₂Cl were calculated by transition state search to explore the actual effect of the carbon chloride active group on the surface of CVD diamond (100).The results showed that the adsorption capacity of CHCl, CH₂Cl and CCl on the substrate was gradually weakened and the adsorption energy of CH₂Cl and CH₃ was close. Both CHCl and CH₂Cl could form diamond bonds with the substrate carbon atoms to directly promote the growth of the diamond coating. Since the C-Cl bond was weaker than the C-H bond, the adsorption recombination surface of CH₂Cl generated an energy barrier of the active site lower than the adsorption reconstitution surface of CH3. Therefore, using CH₃Cl/H₂ as a gas source could effectively reduce the energy required for diamond coating growth.

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Periodical:

Key Engineering Materials (Volume 907)

Pages:

83-88

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.907.83

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Online since:

January 2022

Authors:

Xiao Gang Jian*, Ji Bo Hu

Keywords:

Absorption, Chlorocarbon Radicals, Diamond Coating, First-Principles, TS Search

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