Journal of the Semiconductor & Display Technology (반도체디스플레이기술학회지)

The Korean Society Of Semiconductor & Display Technology (한국반도체디스플레이기술학회)
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Study of Pd substitution in orthorhombic-NiSi/Si (010) structure: First principles calculation

Orthorhombic-NiSi/Si (010) 구조의 Pd 치환 연구: 제 1 원리 계산

  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hyun (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 김대현 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2008.12.30
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Abstract

NiSi is less stable than the previously-used $CoSi_2$ at high temperature. Some noble metals, such as Pd and Pt, have been added to NiSi to improve its thermal stability. We employed a first principles calculation to understand the Pd segregation at the interface. An orthorhombic structure of NiSi was used to construct an orthorhombic-NiSi/Si (010). Lattice parameters along a- and c-axes in orthorhombic-NiSi were matched with those of Si for epitaxy contact. The optimized $1\times4\times1$ orthorhombic-NiSi (010) and $1\times2\times1$ Si (010) superstructures were put together to construct the orthorhombic-NiSi/Si (010), and the superstructure was relieved in calculation to minimize its total free energy. The optimized interface thickness of the superstructure was $1.59\AA$. Pd atom was substituted in Ni and Si sites located near interface. Both Ni and Si sites located at the interface were favorable for Pd substitution.

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