Initial reaction of HfO2 atomic layer deposition on silicon surfaces with different oxygen levels: A density functional theory study

2007 ◽  
Vol 515 (11) ◽  
pp. 4702-4708 ◽  
Author(s):  
Jie Ren ◽  
Feng-Yi Liu ◽  
Ya-Tong Zhang ◽  
David Wei Zhang
Keyword(s):  
Density Functional Theory ◽  
Atomic Layer Deposition ◽  
Density Functional ◽  
Atomic Layer ◽  
Silicon Surfaces ◽  
Initial Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oxygen Levels ◽  
Layer Deposition

The Competitive Reactions in Atomic Layer Deposition of HfO2, ZrO2 and Al2O3 on Hydroxylated Si(100) Surfaces: A Density Functional Theory Study

2011 ◽  
Vol 675-677 ◽  
pp. 1249-1252
Author(s):  
Jie Ren ◽  
Guang Fen Zhou
Keyword(s):  
Density Functional Theory ◽  
Atomic Layer Deposition ◽  
Density Functional ◽  
Surface Reactions ◽  
Atomic Layer ◽  
Density Functional Theory Study ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Competitive Reactions ◽  
Layer Deposition

The competitive reactions in atomic layer deposition (ALD) of HfO2, ZrO2 and Al2O3 on the hydroxylated Si(100) surfaces are investigated by using density functional theory. The surface reactions in ALD of HfO2 and ZrO2 show large similarities in energetics and geometrical structures. However, both of them show discrepancies with the surface reactions in ALD of Al2O3. In addition, by comparing with the self-termination reactions, we could find that the further growth reactions are both kinetically and thermodynamically more favorable in ALD of HfO2, ZrO2 and Al2O3.

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