Atomic layer deposition of diisopropylaminosilane on WO3(001) and W(110): a density functional theory study

2016 ◽  
Vol 18 (42) ◽  
pp. 29139-29146 ◽  
Author(s):  
Kyungtae Lee ◽  
Woojin Lee ◽  
Hyo Sug Lee ◽  
Jaikwang Shin ◽  
Jieun Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Atomic Layer ◽  
Dft Method ◽  
Decomposition Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Layer Deposition ◽  
The Density Functional Theory

The decomposition reaction mechanisms of the Si precursor, diisopropylaminosilane (DIPAS), on W(110) and WO3(001) surfaces are compared using the density functional theory (DFT) method.

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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