First-principles analyses and predictions on the reactivity of barrier layers of Ta and TaN toward organometallic precursors for deposition of copper films

We present theoretical studies based on first-principles density functional theory calculations on the mechanisms of chemical vapor deposition of Cu-hexafluoracetylacetonato-trimethylvinylsilane (Cu(hfac)(tmvs)) on tantalum surfaces. This process has been used in the past to grow copper films via a...

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Veröffentlicht in:Langmuir : the ACS journal of surfaces and colloids. - 1992. - 21(2005), 16 vom: 02. Aug., Seite 7608-14
1. Verfasser: Machado, Eduardo (VerfasserIn)
Weitere Verfasser: Kaczmarski, Marcin, Ordejón, Pablo, Garg, Diwakar, Norman, John, Cheng, Hansong
Format: Aufsatz
Sprache:English
Veröffentlicht: 2005
Zugriff auf das übergeordnete Werk:Langmuir : the ACS journal of surfaces and colloids
Schlagworte:Journal Article
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100 1 |a Machado, Eduardo  |e verfasserin  |4 aut 
245 1 0 |a First-principles analyses and predictions on the reactivity of barrier layers of Ta and TaN toward organometallic precursors for deposition of copper films 
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520 |a We present theoretical studies based on first-principles density functional theory calculations on the mechanisms of chemical vapor deposition of Cu-hexafluoracetylacetonato-trimethylvinylsilane (Cu(hfac)(tmvs)) on tantalum surfaces. This process has been used in the past to grow copper films via a disproportionation reaction and was found to exhibit adhesion problems. We show that the Ta surfaces are highly reactive and that the organic ligands in a copper precursor would undergo spontaneous decomposition upon contact with the Ta substrates. This may lead to contamination of the metal surfaces caused by the formation of carbide, fluoride, oxide species, or other fragments of the copper precursor on the barrier layer. We propose a practical solution for these adhesion problems caused by the CVD process by passivating the metal surfaces with N(2) to reduce their activity toward the precursor. Our extensive first-principles molecular dynamics simulations under typical deposition conditions predict that, for properly passivated TaN surfaces, only the copper atoms are firmly adsorbed on the surface, with loose Cu-ligand bonds. The ligands are sufficiently stable on these passivated surfaces, remaining slightly above the surface due to the repulsion between the electron-rich N-layer and the electron-rich ligand groups, and subsequently liberated upon the disproportionation reaction 
650 4 |a Journal Article 
700 1 |a Kaczmarski, Marcin  |e verfasserin  |4 aut 
700 1 |a Ordejón, Pablo  |e verfasserin  |4 aut 
700 1 |a Garg, Diwakar  |e verfasserin  |4 aut 
700 1 |a Norman, John  |e verfasserin  |4 aut 
700 1 |a Cheng, Hansong  |e verfasserin  |4 aut 
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