Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study

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• 作者：Quan Manh Phung ; Steven Vancoillie ; Geoffrey Pourtois ; Johan Swerts ; Kristine Pierloot ; Annelies Delabie
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：September 26, 2013
• 年：2013
• 卷：117
• 期：38
• 页码：19442-19453
• 全文大小：551K
• 年卷期：v.117,no.38(September 26, 2013)
• ISSN：1932-7455

文摘

Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)₂), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp₂ and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp₂ precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp₂ precursors on the TiN(100) surface.