Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11): 2279.

• Articles • Previous Articles     Next Articles

Density Functional Theory Study on the Surface Reaction Mechanism of Atomic Layer Deposited Ta2O5 on Si(100) Surfaces

REN Jie1*, ZHOU Guang-Fen1, GUO Zi-Cheng1, ZHANG Wei2*   

  1. 1. College of Science, Hebei University of Science and Technology, Shijiazhuang 050018, China;
    2. State Key Laboratory of Application Specific Integrated Circuits and System, Department of Microelectronics, Fudan University, Shanghai 200433, China
  • Received:2008-09-24 Online:2009-11-10 Published:2009-11-10
  • Contact: REN Jie1, E-mail: renjie@fudan.edu.cn; ZHANG Wei, E-mail: dwzhang@fudan.ac.cn
  • Supported by:

    国家自然科学基金(批准号: 20973052, 60776017)和河北科技大学杰出青年基金(批准号: 2006JC-3)资助.

Abstract:

The surface reaction mechanism of atomic layer deposited(ALD) Ta2O5 on silicon surfaces was studied via density functional theory. The ALD process is designed into two sequential half-reactions, i.e., TaCl5 and H2O half-reactions. Both of them proceed through an analogous trapping-mediated mechanism. By comparing with the reactions of TaCl5 on the H-terminated silicon surfaces, we find that it is both kinetically and thermodynamically more favorable for the reactions of TaCl5 on the hydroxylated silicon surfaces. In addition, we also find that it is energetically unfavorable for the H2O half-reactions.

Key words: Density functional theory; Atomic layer deposition; Tantalum pentoxide

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