2015
DOI: 10.1039/c5cp03707g
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Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(ii) acetylacetonate: a combined first-principles and reactive molecular dynamics study

Abstract: Atomistic mechanisms for the atomic layer deposition using the Cu(acac)2 (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations. The results show that Cu(acac)2 chemisorbs on the hollow site of the Cu(110) surface and decomposes easily into a Cu atom and the acac-ligands. A sequential dissociation and reduction of the Cu precursor [Cu(acac)2 → Cu(acac) → Cu] are observed. Further decomposition of the acac-ligand is unfavorable on the Cu su… Show more

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Cited by 37 publications
(42 citation statements)
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“…14 Recently, Hu et al studied the surface chemistry of copper metal and copper oxide ALD from Cu(acac) 2 and different co-reagents (H 2 , atomic H and H 2 O) using periodic DFT and reactive molecular dynamics. 15 The acac ligand remained intact when the adsorbed precursor was exposed to most coreagents, but atomic H caused the Cu− −O and then C− −O bonds to break so as to produce H 2 O along with ethane, acetone, and methane.…”
Section: Redox Adsorption Of Metal Precursormentioning
confidence: 99%
“…14 Recently, Hu et al studied the surface chemistry of copper metal and copper oxide ALD from Cu(acac) 2 and different co-reagents (H 2 , atomic H and H 2 O) using periodic DFT and reactive molecular dynamics. 15 The acac ligand remained intact when the adsorbed precursor was exposed to most coreagents, but atomic H caused the Cu− −O and then C− −O bonds to break so as to produce H 2 O along with ethane, acetone, and methane.…”
Section: Redox Adsorption Of Metal Precursormentioning
confidence: 99%
“…H 2 , atomic H and H 2 O) using periodic DFT and reactive molecular dynamics. 38 Ma et al found that the ligands of Cu(acac) 2 decompose when they adsorb onto bare Cu. 39 …”
Section: Introductionmentioning
confidence: 99%
“…52,53 Also agreed is that the reaction proceeds through successive ligand-exchange reactions which lead to Cu-OH surface groups. [54][55][56][57][58] Then in the present case we tentatively suggest that the reduction of copper oxide primarily happens through the oxidation of the weakly acidic hydroquinone to benzoquinone. This reaction yield hydrogen that could reduce copper oxide on the surface to metallic copper.…”
Section: Resultsmentioning
confidence: 84%
“…This reaction yield hydrogen that could reduce copper oxide on the surface to metallic copper. However, based on their computational calculations Hu et al 56 have suggested that Cu(acac)2 can itself produce reduced copper via successive dissociation when adsorbed on a Cu(110) surface. Thus, this could also be a possible mechanism in our case but only after few layers of pure copper are formed.…”
Section: Resultsmentioning
confidence: 99%