高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

SiHCl3-H2气相外延生长Si单晶反应机理的理论研究

孙仁安1,2, 张旭3, 韩克利4   

    1. 辽宁师范大学化学系, 大连116029;
    2. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    3. 辽宁中医学院, 沈阳 110033;
    4. 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 大连 116023
  • 收稿日期:2005-11-29 修回日期:1900-01-01 出版日期:2006-09-10 发布日期:2006-09-10
  • 通讯作者: 孙仁安

Theoretical Study of Reaction Mechanism of Silicon Single Crystal Epitaxial Growth in SiHCl3-H2 Gas Phase

SUN Ren-An1,2, ZHANG Xu3, HAN Ke-Li4   

    1. Department of Chemistry, Liaoning Normal University, Dalian 116029, hina;
    2. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
    3. Liaoning College of Traditional Chinese Medicine, Shenyang 110033, China;
    4. State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
  • Received:2005-11-29 Revised:1900-01-01 Online:2006-09-10 Published:2006-09-10
  • Contact: SUN Ren-An

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摘要： 采用密度泛函理论计算方法, 在B3LYP/6-311G*水平下, 计算并得到了SiHCl3与H2反应各反应通道上各驻点的构型、振动频率和能量. 结果表明, 在气相中SiHCl3分解的通道d和SiHCl3与H2反应的通道c为竞争反应, 但其均未还原出Si原子, 只有衬底Si参与SiHCl3-H2的反应, Si原子才淀积在Si衬底上.

关键词: 密度泛函理论, 过渡态, 反应机理, 速率常数

Abstract: According to the experimental condition, we projected three possible paths a, b, c of the reaction between SiHCl3 and H2 and path d of SiHCl3 decomposition in gas phase. The substrate silicon-participating reactions that include SiHCl3-H2-Si, SiHCl3-H2-Si2, SiHCl3-H2-Si9-H12 were also discussed and the substrate silicon is simulated by using clusters of Si, Si2, Si9H12 respectively. The geometries, vibrational frequencies and energies of every stable point of the system were calculated by using Gaussian 98 program at B3LYP/6-311G* level. It is shown that the decomposition paths d and c of the reaction between SiHCl3 and H2 can be considered as the competing reaction in gas phase, but silicon atoms were not formed. So we consider that single crystalline silicon can deposit on the substrate silicon only under the condition of reaction between SiHCl3-H2 and the substrate silicon.

Key words: Density Functional Theory, Transition state, Reaction mechanism, Rate constant

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