Initial growth mechanism of atomic layer deposited titanium dioxide using cyclopentadienyl-type precursor: A density functional theory study

Guangfen Zhou; Jie Ren; Shaowen Zhang

doi:10.1016/j.tsf.2012.09.046

Initial growth mechanism of atomic layer deposited titanium dioxide using cyclopentadienyl-type precursor: A density functional theory study

Guangfen Zhou, Jie Ren^*, Shaowen Zhang

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The initial reaction mechanism of atomic layer deposited TiO₂ thin film on the silicon surface using Cp*Ti(OCH₃)₃ as the metal precursor has been investigated by using the density functional theory. We find that Cp*Ti(OCH₃)₃ adsorbed state can be formed via the hydrogen bonding interaction between CH₃O ligands and the SiOH sites, which is in good agreement with the quadrupole mass spectrometry (QMS) experimental observations. Moreover, the desorption of adsorbed Cp*Ti(OCH₃)₃ is favored in the thermodynamic equilibrium state. The elimination reaction of CH₃OH can occur more readily than that of Cp*H during the Cp*Ti(OCH ₃)₃ pulse. This conclusion is also confirmed by the QMS experimental results.

Original language	English
Pages (from-to)	179-184
Number of pages	6
Journal	Thin Solid Films
Volume	524
DOIs	https://doi.org/10.1016/j.tsf.2012.09.046
Publication status	Published - 1 Dec 2012

Keywords

Atomic layer deposition
Density functional theory
Dielectric
Titanium dioxide

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10.1016/j.tsf.2012.09.046

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title = "Initial growth mechanism of atomic layer deposited titanium dioxide using cyclopentadienyl-type precursor: A density functional theory study",

abstract = "The initial reaction mechanism of atomic layer deposited TiO2 thin film on the silicon surface using Cp*Ti(OCH3)3 as the metal precursor has been investigated by using the density functional theory. We find that Cp*Ti(OCH3)3 adsorbed state can be formed via the hydrogen bonding interaction between CH3O ligands and the SiOH sites, which is in good agreement with the quadrupole mass spectrometry (QMS) experimental observations. Moreover, the desorption of adsorbed Cp*Ti(OCH3)3 is favored in the thermodynamic equilibrium state. The elimination reaction of CH3OH can occur more readily than that of Cp*H during the Cp*Ti(OCH 3)3 pulse. This conclusion is also confirmed by the QMS experimental results.",

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

author = "Guangfen Zhou and Jie Ren and Shaowen Zhang",

year = "2012",

month = dec,

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doi = "10.1016/j.tsf.2012.09.046",

language = "English",

volume = "524",

pages = "179--184",

journal = "Thin Solid Films",

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TY - JOUR

T1 - Initial growth mechanism of atomic layer deposited titanium dioxide using cyclopentadienyl-type precursor

T2 - A density functional theory study

AU - Zhou, Guangfen

AU - Ren, Jie

AU - Zhang, Shaowen

PY - 2012/12/1

Y1 - 2012/12/1

N2 - The initial reaction mechanism of atomic layer deposited TiO2 thin film on the silicon surface using Cp*Ti(OCH3)3 as the metal precursor has been investigated by using the density functional theory. We find that Cp*Ti(OCH3)3 adsorbed state can be formed via the hydrogen bonding interaction between CH3O ligands and the SiOH sites, which is in good agreement with the quadrupole mass spectrometry (QMS) experimental observations. Moreover, the desorption of adsorbed Cp*Ti(OCH3)3 is favored in the thermodynamic equilibrium state. The elimination reaction of CH3OH can occur more readily than that of Cp*H during the Cp*Ti(OCH 3)3 pulse. This conclusion is also confirmed by the QMS experimental results.

AB - The initial reaction mechanism of atomic layer deposited TiO2 thin film on the silicon surface using Cp*Ti(OCH3)3 as the metal precursor has been investigated by using the density functional theory. We find that Cp*Ti(OCH3)3 adsorbed state can be formed via the hydrogen bonding interaction between CH3O ligands and the SiOH sites, which is in good agreement with the quadrupole mass spectrometry (QMS) experimental observations. Moreover, the desorption of adsorbed Cp*Ti(OCH3)3 is favored in the thermodynamic equilibrium state. The elimination reaction of CH3OH can occur more readily than that of Cp*H during the Cp*Ti(OCH 3)3 pulse. This conclusion is also confirmed by the QMS experimental results.

KW - Atomic layer deposition

KW - Density functional theory

KW - Dielectric

KW - Titanium dioxide

UR - http://www.scopus.com/inward/record.url?scp=84869499736&partnerID=8YFLogxK

U2 - 10.1016/j.tsf.2012.09.046

DO - 10.1016/j.tsf.2012.09.046

M3 - Article

AN - SCOPUS:84869499736

SN - 0040-6090

VL - 524

SP - 179

EP - 184

JO - Thin Solid Films

JF - Thin Solid Films

ER -

Initial growth mechanism of atomic layer deposited titanium dioxide using cyclopentadienyl-type precursor: A density functional theory study

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