Initial surface reactions mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface

Guang Fen Zhou; Jie Ren; Shao Wen Zhang

doi:10.4028/www.scientific.net/AMR.750-752.1052

Initial surface reactions mechanisms of atomic layer deposition TiO₂ on H/Si(100)-2×1 surface

Guang Fen Zhou, Jie Ren, Shao Wen Zhang

School of Chemistry and Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

Abstract

The initial surface reaction mechanisms of atomic layer deposition TiO₂ on H/Si(100)-2×1 surface using Ti(OCH₃)₄ and H₂O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH₃)₄ on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH₃)₄ is exothermic, which indicates that Ti(OCH₃)₄ half-reactions are favorable on thermodynamic. Howerver, H₂O half-reactions are endothermic and thermodynamically unfavorable.

Original language	English
Title of host publication	Advanced Engineering Materials III
Pages	1052-1056
Number of pages	5
DOIs	https://doi.org/10.4028/www.scientific.net/AMR.750-752.1052
Publication status	Published - 2013
Event	3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013 - Zhangjiajie, China Duration: 11 May 2013 → 12 May 2013

Publication series

Name	Advanced Materials Research
Volume	750-752
ISSN (Print)	1022-6680

Conference

Conference	3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013
Country/Territory	China
City	Zhangjiajie
Period	11/05/13 → 12/05/13

Keywords

Atomic layer deposition
Density functional theory
Titanium dioxide

Access to Document

10.4028/www.scientific.net/AMR.750-752.1052

Cite this

Zhou, G. F., Ren, J., & Zhang, S. W. (2013). Initial surface reactions mechanisms of atomic layer deposition TiO₂ on H/Si(100)-2×1 surface. In Advanced Engineering Materials III (pp. 1052-1056). (Advanced Materials Research; Vol. 750-752). https://doi.org/10.4028/www.scientific.net/AMR.750-752.1052

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title = "Initial surface reactions mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface",

abstract = "The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface using Ti(OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH3)4 on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH3)4 is exothermic, which indicates that Ti(OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.",

keywords = "Atomic layer deposition, Density functional theory, Titanium dioxide",

author = "Zhou, {Guang Fen} and Jie Ren and Zhang, {Shao Wen}",

year = "2013",

doi = "10.4028/www.scientific.net/AMR.750-752.1052",

language = "English",

isbn = "9783037857632",

series = "Advanced Materials Research",

pages = "1052--1056",

booktitle = "Advanced Engineering Materials III",

note = "3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013 ; Conference date: 11-05-2013 Through 12-05-2013",

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Zhou, GF, Ren, J & Zhang, SW 2013, Initial surface reactions mechanisms of atomic layer deposition TiO₂ on H/Si(100)-2×1 surface. in Advanced Engineering Materials III. Advanced Materials Research, vol. 750-752, pp. 1052-1056, 3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013, Zhangjiajie, China, 11/05/13. https://doi.org/10.4028/www.scientific.net/AMR.750-752.1052

TY - GEN

T1 - Initial surface reactions mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface

AU - Zhou, Guang Fen

AU - Ren, Jie

AU - Zhang, Shao Wen

PY - 2013

Y1 - 2013

N2 - The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface using Ti(OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH3)4 on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH3)4 is exothermic, which indicates that Ti(OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.

AB - The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface using Ti(OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH3)4 on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH3)4 is exothermic, which indicates that Ti(OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.

KW - Atomic layer deposition

KW - Density functional theory

KW - Titanium dioxide

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M3 - Conference contribution

AN - SCOPUS:84884857602

SN - 9783037857632

T3 - Advanced Materials Research

SP - 1052

EP - 1056

BT - Advanced Engineering Materials III

T2 - 3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013

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