Details

Autor(en) / Beteiligte

• Sternberg, Michael
• Zapoll, Peter
• Frauenheim, Thomas
• Gruen, Dieter M.
• Curtiss, Larry A.

Titel

Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

Ist Teil von

• MRS proceedings, 1999, Vol.593, Article 481

Ort / Verlag

New York, USA: Cambridge University Press

Erscheinungsjahr

1999

Beschreibungen/Notizen

• Nanocrystalline diamond films grown on Si substrates at 800°C from hydrogen-poorplasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 1017–1018 cm−3. It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond high-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H