Intercalation-dependent elastic properties of transition metal dichalcogenides

Price, Conor Jason; Hepplestone, Steven Paul

doi:10.1039/d3tc02106h

Cited by 2 publications

(3 citation statements)

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“…The bulk, shear, and Young’s moduli generally increase with the addition of an intercalant, with larger values obtained with magnesium intercalation, indicating the strengthened interaction between TMDC layers due to the addition of an ionic intercalant. The elastic values of the superlattices are again found to be intermediate to those of the component TMDCs …”

Section: Resultsmentioning

confidence: 91%

“…The elastic values of the superlattices are again found to be intermediate to those of the component TMDCs. 102 …”

Section: Resultsmentioning

confidence: 99%

“…The elastic values of the superlattices are again found to be intermediate to those of the component TMDCs. 102 Finally, we also present charge analysis in the Supporting Information as this can offer insight into the electronic structure and intercalation properties. As there is relatively little charge transfer between component layers upon superlattice construction, there is correspondingly minimal change to the electronic structure of component TMDCs upon construction of a superlattice/heterostructure.…”

Section: The Journal Of Physical Chemistry Cmentioning

confidence: 99%

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Properties of Layered TMDC Superlattices for Electrodes in Li-Ion and Mg-Ion Batteries

Price,

Baker,

Hepplestone

2024

J. Phys. Chem. C

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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 SnS 2 with systems such as MoS 2 can change it from a conversion to an intercalation material, thus opening it up for use in intercalation electrodes.

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Section: Resultsmentioning

confidence: 91%

“…The elastic values of the superlattices are again found to be intermediate to those of the component TMDCs. 102 …”

Section: Resultsmentioning

confidence: 99%

Section: The Journal Of Physical Chemistry Cmentioning

confidence: 99%

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