English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Transition metal impurities such as nickel, copper, and iron, in solid-statematerials like silicon have a significant impact on the electrical performanceof integrated circuits and solar cells. To study the impact of copperimpurities inside bulk silicon on the electrical properties of the material,one needs to understand the configurational space of copper atoms incorporatedinside the silicon lattice. In this work, we performed ReaxFF reactive forcefield based molecular dynamics simulations, studying different configurationsof individual and crystalline copper atoms inside bulk silicon by looking atthe diffusional behavior of copper in silicon. The ReaxFF Cu/Si parameter setwas developed by training against DFT data, including the energy barrier for anindividual Cu-atom inside a silicon lattice. We found that the diffusion ofcopper atoms has a direct relationship with the temperature. Moreover, it isalso shown that individual copper atoms start to clusterize inside bulk siliconat elevated temperatures. Our simulation results provide a comprehensivepicture of the effects of temperature and copper concentration on thecrystallization of individual copper inside silicon lattice. Finally, thestress-strain relationship of Cu/Si compounds under uniaxial tensile loadinghave been obtained. Our results indicate a decrease in the elastic modulus withincreasing level of Cu-impurity concentration. We observe spontaneousmicrocracking of the Si during the stress-strain tests as a consequence of theformation of a small Cu clusters adjacent to the Si surface.

ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon