Atomistic simulation of the bombardment process during the BEN phase of chemical vapor deposition (CVD) of diamond

K. Kohary, S. Kugler, Z. Hajnal, T. Köhler, T. Frauenheim, S. Kátai, P. Deák

Research output: Contribution to journalArticle

4 Citations (Scopus)


We present the results of the first molecular dynamics simulations under realistic conditions pertinent to the incubation period of the bias enhanced nucleation process of diamond, based on the experimentally obtained average energies of CH3 and C2H2, at different bias voltages. It was found that the energies measured at a bias where the nucleation enhancement sets in are critical for the subplantation of both types of ions. In the case of the typically applied bias voltages, acetylene plays the dominant role. The molecule breaks up and the average final penetration depth of the carbon atoms is ∼5 Å. The bombardment causes a significant increase of the mass density and the sp3 content in the range 4-8 Å below the surface despite the elevated temperature. The depth obtained for the main structural changes agrees well with the width of the amorphous carbon layer observed at the end of the incubation period for epitaxial nucleation.

Original languageEnglish
Pages (from-to)513-518
Number of pages6
JournalDiamond and Related Materials
Issue number3-6
Publication statusPublished - Mar 1 2002



  • Carbon vapor deposition (CVD)
  • Computer simulation
  • Ion bombardment
  • Nucleation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Chemistry(all)
  • Mechanical Engineering
  • Materials Chemistry
  • Electrical and Electronic Engineering

Cite this