Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study

ABSTRACT

This work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible to determine the melting point of the interface between copper and silicon. The atomic structure of the diffusion layer was compared with that of the bulk Cu₃Si compound. Using the formalism pair correlation functions find partial coordination numbers distribution it was revealed the possibility of nucleation centres formation with the structure of the compound in the liquid state. This work will allow expanding knowledge about the process of atomic diffusion at the metal–semiconductor interface.

KEYWORDS:

• Metal nanofilms
• molecular dynamics simulations
• concentration changes
• density profile
• atomic structure

Acknowledgements

Authors gratefully acknowledge the TASK Academic Computer Centre (Gdansk, Poland) for providing the computer time and the facilities.

Disclosure statement

No potential conflict of interest was reported by the author(s).