Effect of Nitrogen on the Growth of (100)-, (110)-, and (111)-Oriented Diamond Films

The aim of this research is the study of hydrogen abstraction reactions and methyl adsorption reactions on the surfaces of (100), (110), and (111) oriented nitrogen-doped diamond through first-principles density-functional calculations. The three steps of the growth mechanism for diamond thin films...

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Bibliographic Details
Published in:Applied sciences 2021-01, Vol.11 (1), p.126
Main Authors: Tung, Jen-Chuan, Li, Tsung-Che, Teseng, Yen-Jui, Liu, Po-Liang
Format: Article
Language:English
Subjects:
Activation energy
Adsorption
adsorption energy
Carbon
Chemical vapor deposition
diamond
Diamond films
Diamonds
Energy
Film growth
First principles
first-principles calculation
Hydrogen
hydrogen abstraction
Nitrogen
nitrogen doping
Surface chemistry
Thin films
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Summary:The aim of this research is the study of hydrogen abstraction reactions and methyl adsorption reactions on the surfaces of (100), (110), and (111) oriented nitrogen-doped diamond through first-principles density-functional calculations. The three steps of the growth mechanism for diamond thin films are hydrogen abstraction from the diamond surface, methyl adsorption on the diamond surface, and hydrogen abstraction from the methylated diamond surface. The activation energies for hydrogen abstraction from the surface of nitrogen-undoped and nitrogen-doped diamond (111) films were −0.64 and −2.95 eV, respectively. The results revealed that nitrogen substitution was beneficial for hydrogen abstraction and the subsequent adsorption of methyl molecules on the diamond (111) surface. The adsorption energy for methyl molecules on the diamond surface was generated during the growth of (100)-, (110)-, and (111)-oriented diamond films. Compared with nitrogen-doped diamond (100) films, adsorption energies for methyl molecule adsorption were by 0.14 and 0.69 eV higher for diamond (111) and (110) films, respectively. Moreover, compared with methylated diamond (100), the activation energies for hydrogen abstraction were by 0.36 and 1.25 eV higher from the surfaces of diamond (111) and (110), respectively. Growth mechanism simulations confirmed that nitrogen-doped diamond (100) films were preferred, which was in agreement with the experimental and theoretical observations of diamond film growth.
ISSN:2076-3417
2076-3417
DOI:10.3390/app11010126