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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Adsorption of silicon tetrahalides for atomic layer deposition of silicon nitride: a theoretical study

2019년 8월 29일 13시 32분 32초
INOR.P-118 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (목요일) 11:00~12:30
Inorganic Chemistry
저자 및
Neung-Kyung Yu, Bonggeun Shong*
Department of Chemical Engineering, Hongik University, Korea
Atomic layer deposition (ALD) is a promising technique for deposition of the ultra-thin films with atomic scale precision. To better understand the mechanism by which ALD occurs, we simulated the chemical adsorption reaction of silicon tetrahalide precursors (SiCl4, SiBr4, and SiI4) on the NH2-terminated silicon cluster using density functional theory (DFT). All silicon tetrahalides chemisorb on the surface via sequential formation of Si-N bonds and releasing hydrogen halide as gaseous byproduct. The enthalpy of reaction shows a periodic trend in the order of SiCl4, SiBr4, SiI4, such that the reactions of SiI4 are less endothermic in general. As more ligands are removed from the precursors, the reaction becomes more endothermic, and the activation energy of the reactions increases. For some silicon tetrahalide precursors, the critical transition states involve change of the molecular geometry, while some transition states are those of Si-X bond dissociation. Our results have implications for assessment of the temperature window of silicon nitride ALD using various precursors.