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Investigation of indium diffusion in strained silicon by ab initio calculation

Authors
  • Kim, Young-Kyu1
  • Cho, Bum-Goo1
  • Park, Soon-Yeol1
  • Won, Taeyoung1
  • 1 Inha University, School of Information Technology Engineering, Incheon, 402-751, South Korea , Incheon (South Korea)
Type
Published Article
Journal
International Journal of Precision Engineering and Manufacturing
Publisher
Korean Society for Precision Engineering
Publication Date
Jan 01, 2009
Volume
10
Issue
1
Pages
99–102
Identifiers
DOI: 10.1007/s12541-009-0015-2
Source
Springer Nature
Keywords
License
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Abstract

This paper presents the results of our ab initio study of energy configurations, minimum energy path (MEP), and migration energy for neutral indium diffusion in a uniaxially and biaxially tensile-strained {100} silicon layer. Our ab initio calculation of the electronic structure allowed determination of the transient atomic configurations during indium diffusion in strained silicon. We found that the lowest energy structure (InS-SiiTd) consists of indium located on a substitutional site while stabilizing the silicon self-interstitial in a nearby tetrahedral position. Our ab initio calculation implied that the next lowest energy structure is InipTd, the interstitial indium at the tetrahedral position. We used the nudged elastic band method to estimate the MEP between the two structures. Or results indicated that the diffusion pathway of neutral indium remains unchanged, while the migration energy of indium fluctuates in strained silicon.

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