Atomistic Study of the Copper Cluster Deposition on Si(001) and Si(111) Surface

Abstract

The deposition of a single Cu cluster on the Si (001) and Si (111) surfaces was studied by molecular dynamics simulations. EAM, SW and Morse potentials were used to describe the interaction of Cu-Cu, Si-Si, and the Cu-Si atoms, respectively. The results show that the crystallographic surface of the substrate had a large effect on film growth. On the Si (111) surface, the cluster structure demonstrate good uniformity and epitaxial relation to the substrate. There is no appreciable intermixing or silicide formation at the film-substrate interface, nor silicon segregation on the surface with incident energy between 0.1 and 1.0eV/atom. However, as the incident energy increases to 3.0eV/atom, intermixing began to appear for Cu13 and Cu19 clusters. For the Cu147 cluster intermixing starts to appear at a lower energy of 1.6eV/atom. In contrast, intermixing appears on the Si (001) surface for a range of incident energy from 0.1 to 3.0eV/atom for all the three clusters studied. Furthermore, the epitaxial relation with the Si substrate result in (001)- or (111)-oriented Cu clusters on Si (001) or Si (111), respectively. This behavior is consistent with experimental observations. We found that the effect of cluster deposition on film property depends not only on the substrate-film material combination and cluster size but also on the substrate crystallographic orientation and incident energy.