Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (11): 1133-1139. Previous Articles     Next Articles

Original Articles



  1. (1复旦大学微电子学系 专用集成电路与系统国家重点实验室 上海 200433)
    (2河北科技大学理学院 石家庄 050018)
  • 收稿日期:2005-10-17 修回日期:2006-02-14 出版日期:2006-06-15 发布日期:2006-06-15
  • 通讯作者: 张卫

Density Functional Theory Study on Surface Reaction Mechanism of Atomic Layer Deposition of ZrO2 on Si(100)-2×1

REN Jie1,2, CHEN Wei1, LU Hong-Liang1, XU Min1, ZHANG Wei*,1   

  1. (1 State Key Laboratory of Application Specific Integrated Circuits and System, Department of Microelectronics,
    Fudan University, Shanghai 200433)
    (2 College of Science, Hebei University of Science and Technology, Shijiazhuang 050018)
  • Received:2005-10-17 Revised:2006-02-14 Online:2006-06-15 Published:2006-06-15
  • Contact: ZHANG Wei

Density functional theory was employed to investigate atomic layer deposition (ALD) mechanism of zirconia on Si(100)-2×1 surface with single and double hydroxyl groups. The ZrO2 ALD process using ZrCl4 and H2O as precursors involves two alternate deposition half-reactions: ZrCl4 and H2O half-reactions. Both the half-reactions proceeded through an analogous trapping-mediated mechanism. Compared to the singly hydroxylated Si surfaces, the neighboring hydroxyl of the doubly hydroxylated Si surfaces has a major effect on ZrCl4 half-reaction, especially the formation of ZrCl4 intermediate complex, and a minor effect on H2O half-reaction. Both ZrCl4 and H2O half-reactions were found to follow a similar reaction pathway with IRC method. In addition, the intermediate stability was lowered as the surface temperature was raised. However, increasing temperature also enlarged the dissociation free energy barrier, which in turn resulted in increased desorption of adsorbed precursors.

Key words: atomic layer deposition, density functional theory, high-k gate dielectric, zirconia