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

한국전기전자재료학회 (The Korean Institute of Electrical and Electronic Material Engineers)
권호 표지

Density functional theory를 이용한 $H_2O$가 흡착된 Si(001)-$(2\times1)$ 표면과 Hf precursor의 상호작용

Interaction of Hf precursor with adsorbed hydroxyl on Si (001)-$(2\times1)$ surface using density functional theory

  • 김대현 (한국기술교육대학교 신소재공학과) ;
  • 오현철 (한국기술교육대학교 신소재공학과) ;
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 백승빈 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Kim, Dae-Hyun (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Oh, Hyun-Chul (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Baek, Seung-Bin (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)
  • 발행 : 2008.11.06
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초록

We have performed a density functional theory study to investigate the reaction of the $HfCl_4$ molecule on $H_2O$ terminated Si (001)-$(2\times1)$ surface. The reaction of the $HfCl_4$ molecule is more favorable on OH-terminated site than H-terminated site. The first $HfCl_4$ molecule is adsorbed on a OH-terminated site with 0.21 eV energy benefit. The second $HfCl_4$ molecule is adsorbed on the most adjacent OH-terminated site of the first molecule and the energy benefit is 0.28 eV. The third and forth molecules have same tendency with the first and second ones. The adsorption energies of the fifth and sixth $HfCl_4$ molecules are 0.01 eV, -0.06 eV respectively. Therefore, we find that the saturation Hf coverage is approximately 5/8 of the available hydroxyl site, which is $2.08\times10^{14}/cm^2$. Our model is well matched with an experimental study by reference.

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