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

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).

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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 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 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 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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Composite Nanostructures of TiO2and ZnO for Water Splitting Application: Atomic Layer Deposition Growth and Density Functional Theory Investigation

Advanced Functional Materials ◽

10.1002/adfm.201505524 ◽

2016 ◽

Vol 26 (27) ◽

pp. 4882-4889 ◽

Cited By ~ 30

Author(s):

Marina Kulmas ◽

Leanne Paterson ◽

Katja Höflich ◽

Muhammad Y. Bashouti ◽

Yanlin Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Water Splitting ◽

Density Functional ◽

Atomic Layer ◽

Functional Theory ◽

Composite Nanostructures ◽

Layer Deposition

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Density functional theory investigation on formation of nanoscale PbS materials and its fabrication in silica optical fiber via atomic layer deposition

Optical Fiber Technology ◽

10.1016/j.yofte.2020.102257 ◽

2020 ◽

Vol 58 ◽

pp. 102257

Author(s):

Yanhua Dong ◽

Caiyun Su ◽

Xiangping Pan ◽

Yangyang Zhao ◽

Jianxiang Wen ◽

...

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Optical Fiber ◽

Density Functional ◽

Atomic Layer ◽

Functional Theory ◽

Layer Deposition ◽

Silica Optical Fiber

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Initial surface reactions in atomic layer deposition of HfSixOy and HfO2: A comparative study by density functional theory

Thin Solid Films ◽

10.1016/j.tsf.2007.10.107 ◽

2008 ◽

Vol 516 (10) ◽

pp. 2966-2972 ◽

Cited By ~ 6

Author(s):

Jie Ren ◽

Yongqi Hu ◽

Jianying Wang ◽

Haichao Jiang ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Atomic Layer Deposition ◽

Comparative Study ◽

Density Functional ◽

Surface Reactions ◽

Atomic Layer ◽

Initial Surface ◽

Functional Theory ◽

Layer Deposition

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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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