Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Regular Distribution of -OH Fragments on a Si (001)-c(4×2) Surface by Dissociation of Water Molecules

물 분자의 해리에 의한 Si (001)-c(4×2) 표면에서의 수산화기의 균일한 분포

  • Lee, Soo-Kyung (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Oh, Hyun-Chul (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Baek, Seung-Bin (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 이수경 (한국기술교육대학교, 신소재공학과) ;
  • 오현철 (한국기술교육대학교, 신소재공학과) ;
  • 김대희 (한국기술교육대학교, 신소재공학과) ;
  • 정용찬 (한국기술교육대학교, 신소재공학과) ;
  • 백승빈 (한국기술교육대학교, 신소재공학과) ;
  • 김영철 (한국기술교육대학교, 신소재공학과)
  • Received : 2010.07.30
  • Accepted : 2010.08.19
  • Published : 2010.09.27
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Abstract

Adsorption of a water molecule on a Si (001) surface and its dissociation were studied using density functional theory to study the distribution of -OH fragments on the Si surface. The Si (001) surface was composed of Si dimers, which buckle in a zigzag pattern below the order-disorder transition temperature to reduce the surface energy. When a water molecule approached the Si surface, the O atom of the water molecule favored the down-buckled Si atom, and the H atom of the water molecule favored the up-buckled Si atom. This is explained by the attractions between the negatively charged O of the water and the positively charged down-buckled Si atom and between the positively charged H of the water and the negatively charged up-buckled Si atom. Following the adsorption of the first water molecule on the surface, a second water molecule adsorbed on either the inter-dimer or intra-dimer site of the Si dimer. The dipole-dipole interaction of the two adsorbed water molecules led to the formation of the water dimer, and the dissociation of the water molecules occurred easily below the order-disorder transition temperature. Therefore, the 1/2 monolayer of -OH on the water-terminated Si (001) surface shows a regular distribution. The results shed light on the atomic layer deposition process of alternate gate dielectric materials, such as $HfO_2$.

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References

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