Molecular dynamics simulations of vacancy generation and migration near a monocrystalline silicon surface during energetic cluster ion implantation

Guoying Liang, Haowen Zhong, Yinong Wang, Shijian Zhang, Mofei Xu, Shicheng Kuang, Jianhui Ren, Nan Zhang, Sha Yan, Xiao Yu, Gennady Efimovich Remnev, Xiaoyun Le

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The process of ion implantation often involves vacancy generation and migration. The vacancy generation and migration near a monocrystalline silicon surface during three kinds of energetic Si35 cluster ion implantations were investigated by molecular dynamics simulations in the present work. The patterns of vacancy generation and migration, as well as the implantation-induced amorphous structure, were analyzed according to radial distribution function, Wigner-Seitz cell, and identify diamond structure analytical methods. A lot of vacancies rapidly generate and migrate in primary directions and form an amorphous structure in the first two picoseconds. The cluster with higher incident kinetic energy can induce the generation and migration of more vacancies and a deeper amorphous structure. Moreover, boundaries have a loading-unloading effect, where interstitial atoms load into the boundary, which then acts as a source, emitting interstitial atoms to the target and inducing the generation of vacancies again. These results provide more insight into doping silicon via ion implantation.

Original languageEnglish
Article number146
Issue number2
Publication statusPublished - 1 Feb 2020



  • Cluster
  • Implantation
  • Molecular dynamics
  • Silicon
  • Vacancy

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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