A theoretical study on initial growth mechanism of ZrO2 film using cyclopentadienyl-type precursor

The initial growth reaction of atomic layer deposition (ALD) of ZrO2 using Cp2Zr(CH3)2 (CpC5H5, cyclopentadienyl) as metal precursor on the hydroxylated silicon surface is investigated by using density functional theory (DFT). The ALD cycle is achieved through two types of ligand elimination reactio...

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Bibliographic Details
Published in:Thin solid films 2011-03, Vol.519 (11), p.3716-3721
Main Authors: Ren, Jie, Cui, Chengxing, Zhou, Guangfen, Liu, Yanchun, Hu, Yongqi, Wang, Baozhu
Format: Article
Language:English
Subjects:
Activation analysis
Atomic layer deposition
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Cross-disciplinary physics: materials science
rheology
Density functional theory
Deposition
Dielectrics
Electron states
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic transport phenomena in thin films and low-dimensional structures
Exact sciences and technology
Ligands
Materials science
Mathematical analysis
Methods of deposition of films and coatings
film growth and epitaxy
Methods of electronic structure calculations
Physics
Precursors
Theory and models of film growth
Thin films
Vapor phase epitaxy
growth from vapor phase
Zirconia
Zirconium dioxide
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Summary:The initial growth reaction of atomic layer deposition (ALD) of ZrO2 using Cp2Zr(CH3)2 (CpC5H5, cyclopentadienyl) as metal precursor on the hydroxylated silicon surface is investigated by using density functional theory (DFT). The ALD cycle is achieved through two types of ligand elimination reactions (i.e., CH4 and CpH elimination reactions). The possible reaction pathways are proposed in order to find the dominant initial reaction during the Cp2Zr(CH3)2 precursor pulse. DFT calculations show that the CH4 elimination reaction is energetically more favorable than CpH elimination reaction. As a result, the two CH3 ligands of Cp2Zr(CH3)2 may be dissociated prior to the two Cp rings during the metal precursor pulse. In addition, one CpH elimination may occurs sequentially following the first CH4 elimination reaction according to activation barrier analysis during the Cp2Zr(CH3)2 pulse. All the calculated results are in agreement with the experimental findings.
ISSN:0040-6090
1879-2731
DOI:10.1016/j.tsf.2011.01.278