High fidelity moving Z-score based controlled breakdown fabrication of solid-state nanopore To cite this article: Kamyar Akbari Roshan et al 2019 Nanotechnology 30 095502 View the article online for updates and enhancements.
Transition-metal impurities such
as nickel, copper, and iron in
solid-state materials like silicon have a significant impact on the
electrical performance of integrated circuits and solar cells. To
study the impact of copper impurities inside bulk silicon on the electrical
properties of the material, one needs to understand the configurational
space of copper atoms incorporated inside the silicon lattice. In
this work, we developed a ReaxFF reactive force field and used it
to perform molecular dynamics simulations on models with up to 762
atoms to study the various configurations of individual and crystalline
clusters of copper atoms inside bulk silicon by examining copper’s
diffusional behavior in silicon. The ReaxFF Cu/Si parameter set was
developed by training against density functional theory (DFT) data,
including the energy barrier for an individual Cu atom traveling inside
a silicon lattice. We found that the diffusion of copper atoms is
dependent on temperature. Moreover, we show that individual copper
atoms start to form clusters inside bulk silicon at temperatures above
500 K. Our simulation results provide a comprehensive understanding
of the effects of temperature and copper concentration on the formation
of copper clusters inside a silicon lattice. Finally, the stress–strain
relationship of Cu/Si compounds under uniaxial tensile
loading has been obtained. Our results indicate a decrease in the
elastic modulus with increasing Cu-impurity concentration. We observe
spontaneous microcracking of the Si during the stress–strain
tests as a consequence of the formation of a small Cu cluster adjacent
to the Si surface.
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