Precursor adsorption on copper surfaces as the first step during the deposition of copper: a density functional study with van der Waals correction

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dc.contributor.author Maimaiti, Yasheng
dc.contributor.author Elliott, Simon D.
dc.date.accessioned 2015-09-28T11:45:36Z
dc.date.available 2016-04-16T04:00:05Z
dc.date.issued 2015-03
dc.identifier.citation Y. Maimaiti and S. D. Elliott (2015) 'Precursor Adsorption on Copper Surfaces as the First Step During the Deposition of Copper: A Density Functional Study with van der Waals Correction'. Journal of Physical Chemistry C, DOI: http://dx.doi.org/10.1021/acs.jpcc.5b01402 en
dc.identifier.volume 119 en
dc.identifier.issued 17 en
dc.identifier.startpage 9375 en
dc.identifier.endpage 9385 en
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10468/1988
dc.identifier.doi 10.1021/acs.jpcc.5b01402
dc.description.abstract Copper dimethylamino-2-propoxide [Cu(dmap)2] is used as a precursor for low-temperature atomic layer deposition (ALD) of copper thin films. Chemisorption of the precursor is the necessary first step of ALD, but it is not known in this case whether there is selectivity for adsorption sites, defects, or islands on the substrate. Therefore, we study the adsorption of the Cu(dmap)2 molecule on the different sites on flat and rough Cu surfaces using PBE, PBE-D3, optB88-vdW, and vdW-DF2 methods. We found the relative order of adsorption energies for Cu(dmap)2 on Cu surfaces is Eads (PBE-D3) > Eads (optB88-vdW) > Eads (vdW-DF2) > Eads (PBE). The PBE and vdW-DF2 methods predict one chemisorption structure, while optB88-vdW predicts three chemisorption structures for Cu(dmap)2 adsorption among four possible adsorption configurations, whereas PBE-D3 predicts a chemisorbed structure for all the adsorption sites on Cu(111). All the methods with and without van der Waals corrections yield a chemisorbed molecule on the Cu(332) step and Cu(643) kink because of less steric hindrance on the vicinal surfaces. Strong distortion of the molecule and significant elongation of Cu–N bonds are predicted in the chemisorbed structures, indicating that the ligand–Cu bonds break during the ALD of Cu from Cu(dmap)2. The molecule loses its initial square-planar structure and gains linear O–Cu–O bonding as these atoms attach to the surface. As a result, the ligands become unstable and the precursor becomes more reactive to the coreagent. Charge redistribution mainly occurs between the adsorbate O–Cu–O bond and the surface. Bader charge analysis shows that electrons are donated from the surface to the molecule in the chemisorbed structures, so that the Cu center in the molecule is partially reduced. en
dc.description.sponsorship Enterprise Ireland (Collaborative Centre for Applied Nanotechnology (CCAN) ALD300 project, Irish Centre for High Performance Computing (ICHEC), SFI funded computational resources at the Tyndall National Institute); Science Foundation Ireland (ALDesign” Project, Grant 09.IN1.I2628); Higher Education Authority (Irish Centre for High Performance Computing (ICHEC)) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Chemical Society en
dc.relation.uri http://pubs.acs.org/doi/suppl/10.1021/acs.jpcc.5b01402
dc.rights This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. . To access the final edited and published work see DOI: http://dx.doi.org/10.1021/acs.jpcc.5b01402 en
dc.subject Atomic layer deposition (ALD) en
dc.title Precursor adsorption on copper surfaces as the first step during the deposition of copper: a density functional study with van der Waals correction en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Simon Elliott, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: simon.elliott@tyndall.ie en
dc.internal.availability Full text available en
dc.check.info Access to this article is restricted until 12 months after publication by the request of the publisher. en
dc.date.updated 2015-04-13T14:23:34Z
dc.description.version Submitted Version en
dc.internal.rssid 297892848
dc.contributor.funder Enterprise Ireland en
dc.contributor.funder Higher Education Authority en
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Physical Chemistry C en
dc.internal.copyrightchecked Yes 12 month embargo en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress simon.elliott@tyndall.ie en


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