Journal of the Korean Vacuum Society (한국진공학회지)

The Korean Vacuum Society (한국진공학회)
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Structural Study of Interface Layers in Tetragonal-HfO2/Si using Density Functional Theory

범 밀도함수론을 이용한 정방정계-HfO2/Si의 계면 층 구조 연구

  • Kim, D.H. (Deportment of Materials Engineering, Korea University of Technology and Education) ;
  • Seo, H.I. (School of Information Technology, Korea University of Technology and Education) ;
  • Kim, Y.C. (Deportment of Materials Engineering, Korea University of Technology and Education)
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2009.01.30
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Abstract

We calculated tetragonal-$HfO_2$/Si superstructures using density functional theory. When a and b-axes of cubic-$HfO_2$ were increased to be matched with those of Si for epitaxy contact, c-axis was decreased by 2%. Eight models of interface layers were produced by choosing different terminating layers of tetragonal-$HfO_2$ and Si substrate at the interface. It was found that tetragonal-$HfO_2$ $(004)_{1/4}$/Si $(004)_{3/4}$ superstructure was the most favorable and tetragonal-$HfO_2$ (004)$_{1/4}$/Si (002) superstructure was the most unfavorable. In tetragonal-$HfO_2$ $(004)_{1/4}$/Si (002) superstructure, there were two oxygen vacancies in tetragonal-$HfO_2$ as two oxygen atoms were moved to Si substrate located at the interface.

본 연구는 정방정계-$HfO_2$/Si 초격자의 계면 층 구조를 범밀도함수론 (density functional theory)을 이용하여 계산하였다. 입방정계-$HfO_2$는 Si 기판과 에피택시 접합을 위하여 a와 b축의 길이가 증가되면 c축의 길이가 2% 감소하여 정방정계 구조가 되었다. 정방정계-$HfO_2$와 Si 기판의 말단층에 따라서 8 개의 계면 층 모델이 생성되었다. 정방정계-$HfO_2$ (004)$_{1/4}$/Si $(004)_{3/4}$ 초격자구조가 에너지 관점에서 가장 안정하였고, 정방정계-$HfO_2$ $(004)_{1/4}$/Si (002) 초격자구조는 가장 불안정하였다. 에너지 관점에서 가장 불안정한 구조의 경우, 정방정계-$HfO_2$의 계면에 존재하는 2 개의 산소 원자가 Si 기판으로 이동하여 정방정계-$HfO_2$ 초격자구조에 2 개의 산소 공공이 생성되었다.

Keywords

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