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    題名: Density functional study of silane adsorption onto Si(100) surface
    作者: 林志興;Lin, Jyh-shing;Kuo, Yu-tzu
    貢獻者: 淡江大學化學學系
    關鍵詞: Silane;Silicon;Chemical vapor deposition;Chemisorption
    日期: 2000-07-17
    上傳時間: 2009-12-01
    出版者: Elsevier
    摘要: Total energy pseudopotential calculations based on norm-conserving optimized pseudopotential and density functional theory (DFT) with generalized gradient approximation (GGA) have been used to study the possible pathway and corresponding energy barrier for the initial dissociative adsorption of silane (SiH4) onto Si(100)-(2×2) surface leading to the formation of SiH3 and H adsorbed on Si(100)-(2×2) i.e. Si(100)-(2×2)(SiH3:H). Our calculated results found that the formation of Si(100)-(2×2)(SiH3:H) after the SiH4 initial adsorption onto Si(100)-(2×2) surface is energetically favorable. Also the energy barrier, which is calculated to be around 0.72 eV (GGA), occurs due to the elongation of Si–H within SiH4 accompanying the unbuckling of the buckled Si=Si dimer on Si(100)-(2×2) surface. Finally, the reactive sticking coefficient for SiH4 on Si(100)-(2×2) is calculated to be around 3×10−6.
    關聯: Thin Solid Films 370, pp.192-198
    DOI: 10.1016/S0040-6090(00)00863-4
    顯示於類別:[化學學系暨研究所] 期刊論文

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