Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference (한국전기전자재료학회:학술대회논문집)

The Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회)
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Structural study of interface layers in orthorhombic-NiSi (010)/Si using density functional theory

Density Functional Theory를 이용한 orthorhombic-NiSi (010)/Si 계면 층의 구조 연구

  • Kim, Dae-Hee (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Kim, De-Hyun (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education) ;
  • Kim, Yeong-Cheol (Dept. Materials Engineering, Korea University of Technology and Education)
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 김대현 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2008.11.06
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Abstract

We calculated orthorhombic-NiSi (010)/Si superstructure. Orthorhombic-NiSi was changed to tetragonal structure to be matched with Si substrate. Eight models were produced by the type of Si substrate. In the case of orthorhombic-NiSi (010)/Si (020)[00-1], it was the most favorable energetically and the shortest of the distance between two superstructures. However, in the case of orthorhombic-NiSi (010)/Si (010)[00-1], it was the most unfavorable energetically and the longest of the distance. The energy and distance of orthorhombic-NiSi (010)/Si superstructure were changed by the coordination number of Ni atom and the bond length of atom-atom at the interface.

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