Effect of nitrogen on the growth of (100)-, (110)-, and (111)-oriented diamond films

Jen Chuan Tung, Tsung Che Li, Yen Jui Teseng, Po Liang Liu*

*Corresponding author for this work

Research output: Contribution to journalJournal Article peer-review

10 Scopus citations

Abstract

The aim of this research is the study of hydrogen abstraction reactions and methyl adsorp-tion 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.

Original languageEnglish
Article number126
Pages (from-to)1-8
Number of pages8
JournalApplied Sciences (Switzerland)
Volume11
Issue number1
DOIs
StatePublished - 01 01 2021
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

  • Adsorption energy
  • Diamond
  • First-principles calculation
  • Hydrogen abstraction
  • Nitrogen doping

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