Density functional theory study of initial stage of HfO2 atomic layer deposition on hydroxylated SiO2 surface

2007 ◽  
Vol 803 (1-3) ◽  
pp. 23-28 ◽  
Author(s):  
Jie Ren ◽  
Ya-Tong Zhang ◽  
David Wei Zhang
Keyword(s):  
Density Functional Theory ◽  
Atomic Layer Deposition ◽  
Density Functional ◽  
Atomic Layer ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sio2 Surface ◽  
Layer Deposition ◽  
Initial Stage

Density functional theory study of initial stage of ZrO2 atomic layer deposition on Ge/Si(100)-(2×1) surface

2005 ◽  
Vol 479 (1-2) ◽  
pp. 73-76 ◽  
Author(s):  
Wei Chen ◽  
David Wei Zhang ◽  
Jie Ren ◽  
Hong-Liang Lu ◽  
Jian-Yun Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Atomic Layer Deposition ◽  
Density Functional ◽  
Atomic Layer ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Layer Deposition ◽  
Initial Stage

scholarly journals Initial stage of atomic layer deposition of 2D-MoS2 on a SiO2 surface: a DFT study

2018 ◽  
Vol 20 (24) ◽  
pp. 16861-16875 ◽  
Author(s):  
M. Shirazi ◽  
W. M. M. Kessels ◽  
A. A. Bol
Keyword(s):  
Density Functional Theory ◽  
Atomic Layer Deposition ◽  
Density Functional ◽  
Atomic Layer ◽  
Dft Study ◽  
Functional Theory ◽  
Sio2 Surface ◽  
Layer Deposition ◽  
Initial Stage

In this study, we investigate the reactions involving Atomic Layer Deposition (ALD) of 2D-MoS2 from the heteroleptic precursor Mo(NMe2)2(NtBu)2 and H2S as the co-reagent on a SiO2(0001) surface by means of density functional theory (DFT).

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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