Density functional theory study of HfCl4, ZrCl4, and Al(CH3)3 decomposition on hydroxylated SiO2: Initial stage of high-k atomic layer deposition

L. Jeloaica; A. Estève; M. Djafari Rouhani; D. Estève

doi:10.1063/1.1587261

Density functional theory study of HfCl4, ZrCl4, and Al(CH3)3 decomposition on hydroxylated SiO2: Initial stage of high-k atomic layer deposition

Applied Physics Letters ◽

10.1063/1.1587261 ◽

2003 ◽

Vol 83 (3) ◽

pp. 542-544 ◽

Cited By ~ 61

Author(s):

L. Jeloaica ◽

A. Estève ◽

M. Djafari Rouhani ◽

D. Estève

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Density Functional ◽

Atomic Layer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition ◽

Initial Stage ◽

High K

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Density functional theory study of adsorption and dissociation of HfCl4 and H2O on Ge∕Si(100)-(2×1): Initial stage of atomic layer deposition of HfO2 on SiGe surface

Applied Physics Letters ◽

10.1063/1.1899253 ◽

2005 ◽

Vol 86 (14) ◽

pp. 142901 ◽

Cited By ~ 4

Author(s):

Wei Chen ◽

Hong-Liang Lu ◽

David Wei Zhang ◽

Min Xu ◽

Jie Ren ◽

...

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Density Functional ◽

Atomic Layer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition ◽

Initial Stage ◽

Adsorption And Dissociation

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.09.025 ◽

2007 ◽

Vol 803 (1-3) ◽

pp. 23-28 ◽

Cited By ~ 7

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

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

Thin Solid Films ◽

10.1016/j.tsf.2004.11.141 ◽

2005 ◽

Vol 479 (1-2) ◽

pp. 73-76 ◽

Cited By ~ 5

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

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

Materials Science Forum ◽

10.4028/www.scientific.net/msf.675-677.1249 ◽

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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Initial reaction mechanism on the atomic layer deposition of platinum on a graphene surface: A density functional theory study

Procedia Manufacturing ◽

10.1016/j.promfg.2019.06.083 ◽

2019 ◽

Vol 35 ◽

pp. 1250-1255

Author(s):

Lesego M. Mohlala ◽

Tien-Chien Jen ◽

Peter A. Olubambi

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Atomic Layer Deposition ◽

Density Functional ◽

Atomic Layer ◽

Initial Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphene Surface ◽

Layer Deposition

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Initial growth mechanism of atomic layer deposition of ZnO on the hydroxylated Si(100)-2×1: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2008.12.077 ◽

2009 ◽

Vol 255 (11) ◽

pp. 5742-5745 ◽

Cited By ~ 29

Author(s):

Jie Ren

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Growth Mechanism ◽

Density Functional ◽

Atomic Layer ◽

Initial Growth ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition

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Surface reaction mechanism of Y2O3 atomic layer deposition on the hydroxylated Si(100)-2×1: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2009.03.044 ◽

2009 ◽

Vol 255 (16) ◽

pp. 7136-7141 ◽

Cited By ~ 5

Author(s):

Jie Ren ◽

Guangfen Zhou ◽

Yongqi Hu ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Atomic Layer Deposition ◽

Density Functional ◽

Surface Reaction ◽

Atomic Layer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition ◽

Surface Reaction Mechanism

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

Thin Solid Films ◽

10.1016/j.tsf.2006.11.045 ◽

2007 ◽

Vol 515 (11) ◽

pp. 4702-4708 ◽

Cited By ~ 5

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

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Density functional theory study on the reducing agents for atomic layer deposition of tungsten using tungsten chloride precursor

Applied Surface Science ◽

10.1016/j.apsusc.2020.148156 ◽

2021 ◽

Vol 538 ◽

pp. 148156

Author(s):

Romel Hidayat ◽

Tanzia Chowdhury ◽

Yewon Kim ◽

Seongyoon Kim ◽

Tirta Rona Mayangsari ◽

...

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Density Functional ◽

Atomic Layer ◽

Reducing Agents ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition ◽

Tungsten Chloride

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A density functional theory study on the reactions of chlorine loss in ZrO2 thin films by atomic-layer deposition

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.10.012 ◽

2012 ◽

Vol 979 ◽

pp. 38-43

Author(s):

Chengxing Cui ◽

Jie Ren

Keyword(s):

Thin Films ◽

Density Functional Theory ◽

Atomic Layer Deposition ◽

Density Functional ◽

Atomic Layer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Layer Deposition

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