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Lithium ion conducting boron-oxynitride amorphous thin films : synthesis and molecular structure by infrared spectroscopy and density functional theory modeling

hal.structure.identifierInstitut des Sciences Moléculaires [ISM]
dc.contributor.authorDUSSAUZE, Marc
hal.structure.identifierTheoretical and Physical Chemistry Institute
dc.contributor.authorKAMITSOS, Efstratios I.
hal.structure.identifierDepartment of Applied Physics
dc.contributor.authorJOHANSSON, Patrik
hal.structure.identifierDepartment of Applied Physics
dc.contributor.authorMATIC, Aleksandar
hal.structure.identifierTheoretical and Physical Chemistry Institute
dc.contributor.authorVARSAMIS, Christos-Platon E.
hal.structure.identifierInstitut des Sciences Moléculaires [ISM]
dc.contributor.authorCAVAGNAT, Dominique
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVINATIER, Philippe
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorHAMON, Yohann
dc.date.issued2013
dc.identifier.issn1932-7447
dc.description.abstractEnLi ion containing oxynitride amorphous thin films are promising materials for electrochemical applications due to their high ionic conductivity, mechanical stability and chemical durability. Here we report on the preparation of Li boron-oxynitride (LiBON) amorphous thin films by rf sputtering of Li-diborate and Li-pyroborate targets in nitrogen atmosphere. The materials produced were subsequently studied by infrared transmittance spectroscopy assisted by density functional theory calculations using representative Li boron-oxide and boron-oxynitride clusters. The combination of experiments and calculations allows us to propose accurate vibrational assignments and to clarify the complex infrared activity of the LiBON films. Both experimental and calculated spectra show that nitrogen incorporation induces significant structural rearrangements, manifested mainly by a change in boron coordination number from four to three, and by the formation of boron-nitrogen-boron bridges. The nature of boron-nitrogen bonding depends on the composition of the sputtering target, with an exponential relationship adequately describing the dependence of B-N stretching frequency on bond length. Besides bonding to two boron atoms by covalent bonds, the nitrogen atoms interact also with Li ions by participating in their coordination sphere together with oxygen atoms. Likely, boron-nitrogen bonding in LiBON films facilitates Li ion transport due to induced charge delocalization within the boron-nitrogen-boron bridges and reduced electrostatic interaction with the Li ions.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enLithium
dc.subject.enThin films
dc.subject.enBoron
dc.subject.enElectrochemistry
dc.title.enLithium ion conducting boron-oxynitride amorphous thin films : synthesis and molecular structure by infrared spectroscopy and density functional theory modeling
dc.typeArticle de revue
dc.identifier.doi10.1021/jp401527x
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Physical Chemistry C
bordeaux.page7202-7213
bordeaux.volume117
bordeaux.issue14
bordeaux.peerReviewedoui
hal.identifierhal-00835126
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00835126v1
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