Properties of layered TMDC superlattices for electrodes in Li-ion and Mg-ion batteries
dc.contributor.author | Price, CJ | |
dc.contributor.author | Baker, EAD | |
dc.contributor.author | Hepplestone, SP | |
dc.date.accessioned | 2024-04-10T15:06:45Z | |
dc.date.issued | 2024-01-29 | |
dc.date.updated | 2024-04-10T11:45:56Z | |
dc.description.abstract | In this work, we present a first-principles investigation of the properties of superlattices made from transition metal dichalcogenides for use as electrodes in lithium-ion and magnesium-ion batteries. From a study of 50 pairings, we show that, in general, the volumetric expansion, intercalation voltages, and thermodynamic stability of vdW superlattice structures can be well approximated with the average value of the equivalent property for the component layers. We also found that the band gap can be reduced, improving the conductivity. Thus, we conclude that superlattice construction can be used to improve material properties through the tuning of intercalation voltages toward specific values and by increasing the stability of conversion-susceptible materials. For example, we demonstrate how pairing SnS2 with systems such as MoS2 can change it from a conversion to an intercalation material, thus opening it up for use in intercalation electrodes. | en_GB |
dc.description.sponsorship | Engineering and Physical Sciences Research Council (EPSRC) | en_GB |
dc.format.extent | 1867-1876 | |
dc.identifier.citation | Vol. 128, No. 5, pp. 1867-1876 | en_GB |
dc.identifier.doi | https://doi.org/10.1021/acs.jpcc.3c05155 | |
dc.identifier.grantnumber | EP/L015331/1 | en_GB |
dc.identifier.grantnumber | EP/L000202 | en_GB |
dc.identifier.grantnumber | EP/R029431 | en_GB |
dc.identifier.grantnumber | EP/X035859 | en_GB |
dc.identifier.uri | http://hdl.handle.net/10871/135720 | |
dc.identifier | ORCID: 0000-0002-1430-3294 (Price, Conor Jason) | |
dc.identifier | ORCID: 0000-0002-2528-1270 (Hepplestone, Steven Paul) | |
dc.language.iso | en | en_GB |
dc.publisher | American Chemical Society (ACS) | en_GB |
dc.relation.url | https://www.ncbi.nlm.nih.gov/pubmed/38352854 | en_GB |
dc.rights | © 2024 The Authors. Open access. Published by American Chemical Society. This publication is licensed under CC-BY 4.0. | en_GB |
dc.title | Properties of layered TMDC superlattices for electrodes in Li-ion and Mg-ion batteries | en_GB |
dc.type | Article | en_GB |
dc.date.available | 2024-04-10T15:06:45Z | |
dc.identifier.issn | 1932-7447 | |
exeter.place-of-publication | United States | |
dc.description | This is the final version. Available on open access from the American Chemical Society via the DOI in this record. | en_GB |
dc.identifier.eissn | 1932-7455 | |
dc.identifier.journal | Journal of Physical Chemistry C | en_GB |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | en_GB |
dcterms.dateAccepted | 2024-01-05 | |
rioxxterms.version | VoR | en_GB |
rioxxterms.licenseref.startdate | 2024-01-29 | |
rioxxterms.type | Journal Article/Review | en_GB |
refterms.dateFCD | 2024-04-10T14:45:51Z | |
refterms.versionFCD | VoR | |
refterms.dateFOA | 2024-04-10T15:07:37Z | |
refterms.panel | B | en_GB |
refterms.dateFirstOnline | 2024-01-29 |
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Except where otherwise noted, this item's licence is described as © 2024 The Authors. Open access. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.