• Title/Summary/Keyword: 정방정계-$HfO_2$

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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.;Seo, H.I.;Kim, Y.C.
    • Journal of the Korean Vacuum Society
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    • v.18 no.1
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    • pp.9-14
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    • 2009
  • 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.