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Identification of phosphorus sites in amorphous LiPON thin film by observing internuclear proximities

hal.structure.identifierUnité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
dc.contributor.authorBAYZOU, Racha
hal.structure.identifierUnité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
dc.contributor.authorTRÉBOSC, Julien
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierCommissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information [CEA-LETI]
dc.contributor.authorLANDRY, Annie-Kim
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorNUERNBERG, Rafael
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPECQUENARD, Brigitte
hal.structure.identifierCommissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information [CEA-LETI]
dc.contributor.authorLE CRAS, Frédéric
hal.structure.identifierUnité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
dc.contributor.authorPOURPOINT, Frédérique
hal.structure.identifierUnité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
dc.contributor.authorLAFON, Olivier
dc.date.issued2023-09
dc.identifier.issn1090-7807
dc.description.abstractEnAmorphous lithium phosphorus oxynitrides (LiPON), prepared by reactive magnetron sputtering, have become the electrolytes of choice for all-solid-state thin film microbatteries since its discovery in early 1990s. Nevertheless, there is still a lack of understanding of their atomic-level structure and its influence on ionic conductivity. Solid-state NMR spectroscopy represents a promising technique to determine the atomic-level structure of LiPON glasses but is challenging owing to its low sensitivity in the case of thin film materials. Recently, 31P solid-state NMR spectra of LiPON thin films were acquired under magic-angle spinning (MAS) conditions and assigned with the help of density functional theory (DFT) calculations of NMR parameters. However, the identification of the different P local environments in these materials is still a challenge owing to their amorphous structure and the lack of resolution of the 31P MAS NMR spectra. We show herein how the NMR observation of internuclear proximities helps to establish the nature of P sites in LiPON thin films. The 31P-14N proximities are probed by a transfer of population in double resonance (TRAPDOR) experiment, whereas 31P-31P proximities are observed using one-dimensional (1D) 31P double-quantum (DQ)-filtered and two-dimensional (2D) 31P homonuclear correlation spectra as well as dipolar dephasing experiments using DQ-DRENAR (DQ-based dipolar-recoupling effects nuclear alignment reduction) technique. The obtained NMR data further support the recently proposed assignment of 31P NMR signals of LiPON thin films. With the help of this assignment, the simulation of the quantitative 1D 31P NMR spectrum indicates that orthophosphate anions prevail in LiPON thin films and N atoms are mainly incorporated in [O3PNPO3]5− dimeric anions. PO3N4− isolated tetrahedra and [O3POPO3]4− anions are also present but in smaller amounts.
dc.description.sponsorshipAmélioration raisonnée de la conductivité des films minces de LiPON en élucidant leur structure à l'échelle atomique - ANR-18-CE08-0015
dc.language.isoen
dc.publisherElsevier
dc.title.enIdentification of phosphorus sites in amorphous LiPON thin film by observing internuclear proximities
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jmr.2023.107530
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Magnetic Resonance
bordeaux.page107530
bordeaux.volume354
bordeaux.peerReviewedoui
hal.identifierhal-04193774
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-04193774v1
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