Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Interaction of DEMS with H-terminated Si (001) Surface: A First Principles Study

DEMS와 H-terminated Si (001) 표면의 상호작용: 제일원리연구

  • Kim, Dae-Hyun (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Park, So-Yeon (ATTO Co. LTD.) ;
  • Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education) ;
  • Lee, Do-Hyoung (ATTO Co. LTD.) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 김대현 (한국기술교육대학교 신소재공학과) ;
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 박소연 ((주) 아토) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 이도형 ((주) 아토) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2009.07.31
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Abstract

We performed a density functional theory study to investigate the interaction of DEMS (diethoxymethylsilane) with the H-terminated Si (001) surface. The optimum structure of DEMS was first calculated by a first principles study. The dissociation probability of the O-C bond of DEMS was higher than the other seven bonds based on the bond energy calculation. When the fragmented DEMS groups reacted with the H-terminated Si (001) surface, it was the most favorable among the eight reactions to form a bond between the Si atom on the surface and the O atom of a fragmented DEMS group (($C_2H_5O$)Si($CH_3$)(H)-O-) by forming a $C_2H_6$ as by-product.

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References

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