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Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach
- Source :
- Angewandte Chemie (International ed. in English), vol 59, iss 49
- Publication Year :
- 2020
- Publisher :
- Wiley, 2020.
-
Abstract
- Lithium phosphorus oxynitride (LiPON) is an amorphous solid-state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. We provide a structural model of RF-sputtered LiPON via experimental and computational spectroscopic methods. Information about the short-range structure results from 1D and 2D solid-state nuclear magnetic resonance experiments investigating chemical shift anisotropy and dipolar interactions. These results are compared with first principles chemical shielding calculations of Li-P-O/N crystals and ab initio molecular dynamics-generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON's stability is a result of its glassy character. Free-standing LiPON films are produced that exhibit a high degree of flexibility highlighting the unique mechanical properties of glassy materials.
- Subjects :
- GIPAW
Materials science
LiPON
Ab initio
FOS: Physical sciences
02 engineering and technology
010402 general chemistry
01 natural sciences
Catalysis
Ion
chemistry.chemical_compound
Ab initio quantum chemistry methods
Fast ion conductor
Thin film
solid electrolytes
solid-state NMR spectroscopy
Condensed Matter - Materials Science
010405 organic chemistry
ab initio calculations
Organic Chemistry
Materials Science (cond-mat.mtrl-sci)
General Medicine
General Chemistry
Nuclear magnetic resonance spectroscopy
021001 nanoscience & nanotechnology
0104 chemical sciences
Amorphous solid
Monomer
Chemical engineering
chemistry
Chemical Sciences
0210 nano-technology
Subjects
Details
- ISSN :
- 15213773 and 14337851
- Volume :
- 59
- Database :
- OpenAIRE
- Journal :
- Angewandte Chemie International Edition
- Accession number :
- edsair.doi.dedup.....aceeeb469e11f0036c9ac7008be3e9be