Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface

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dc.contributor.author Gutiérrez Moreno, José Julio
dc.contributor.author Nolan, Michael
dc.date.accessioned 2017-09-25T09:09:39Z
dc.date.available 2017-09-25T09:09:39Z
dc.date.issued 2017-09-22
dc.identifier.citation Gutiérrez Moreno, J. J. and Nolan, M. (2017) 'Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface', ACS Applied Materials and Interfaces. doi:10.1021/acsami.7b08840 en
dc.identifier.issn 1944-8244
dc.identifier.uri http://hdl.handle.net/10468/4779
dc.identifier.doi 10.1021/acsami.7b08840
dc.description.abstract Titanium nitride (TiN) is widely used in industry as a protective coating due to its hardness and resistance to corrosion and can spontaneously form a thin oxide layer when it is exposed to air, which could modify the properties of the coating. With limited understanding of the TiO2 – TiN interfacial system at present, this work aims to describe the structural and electronic properties of oxidized TiN based on a density functional theory (DFT) study of the rutile TiO2 (110) – TiN (100) interface model system, also including Hubbard +U correction on Ti 3d states. The small lattice mismatch gives a good stability to the TiO2 – TiN interface after depositing the oxide onto TiN through the formation of interfacial Ti – O bonds. Our DFT+U study shows the presence of Ti3+ cations in the TiO2 region, which are preferentially located next to the interface region as well as the rotation of the rutile TiO2 octahedra in the interface structure. Although the vacancy formation energies for Ti in TiN (Evac (Ti) ≥ 4.03 eV) or O in the oxide (Evac (O) ≥ 3.40 eV) are quite high relative to perfect TiO2 – TiN, defects are known to form during the oxide growth and can therefore be present after TiO2 formation. Our results show that a structure with exchanged O and N can lie 0.82 eV higher in energy than the perfect system, suggesting the stability of structures with interdiffused O and N anions at ambient conditions. The presence of N in TiO2 introduces N 2p states localized between the top edge of the O 2p valence states and the mid-gap Ti3+ 3d states, thus reducing the bandgap in the TiO2 region for the exchanged O/N interface EDOS. The outcomes of these simulations give us a most comprehensive insight on the atomic level structure and the electronic properties of oxidised TiN surfaces. en
dc.description.sponsorship Environmental Protection Agency (UisceSense project W-2015-MS-21); en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Chemical Society en
dc.rights © 2017, American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials and Interfaces, © American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see: http://pubs.acs.org/doi/abs/10.1021/acsami.7b08840 en
dc.subject TiO2 en
dc.subject TiN en
dc.subject Interface en
dc.subject Defects en
dc.subject Biofouling en
dc.title Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@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 request of the publisher. en
dc.check.date 2018-09-22
dc.date.updated 2017-09-25T08:46:47Z
dc.description.version Accepted Version en
dc.internal.rssid 412429807
dc.contributor.funder Environmental Protection Agency en
dc.contributor.funder Partnership for Advanced Computing in Europe AISBL en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.contributor.funder Department of Jobs, Enterprise and Innovation en
dc.contributor.funder Department of Education and Skills en
dc.description.status Peer reviewed en
dc.identifier.journaltitle ACS Applied Materials and Interfaces en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en
dc.internal.bibliocheck In Press: add vol. / issue / page range. Amend citation as necessary.
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Infrastructural Support/04/HEC/I584s4/IE/General Supplement to Irish Centre for High End Computing/ en

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