Density-functional study of LixMoS2 intercalates (0<=x<=1)
By A. N. Enyashin, Gotthard Seifert. 2012
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Abstract The stability of Lithium intercalated 2H- and 1T allotropes of Molybdenum disulfide (Li x MoS 2 ) is studied within a density-functional theory framework as function of the Li content ( x ) and the intercalation sites. Octahedral coordination of Li interstitials in the van der Waals gap is found as the most favorite for both allotropes. The critical content of Lithium, required for the initialization of a 2H → 1T phase transition is estimated to x ≈ 0.4. For smaller Li contents the hexagonal 2H crystal structure is not changed, while 1T-Li x MoS 2 compounds adopt a monoclinic lattice. All allotropic forms of Li x MoS 2 – excluding the monoclinic Li 1.0 MoS 2 structure – show metallic-like character. The monoclinic Li 1.0 MoS 2 is a semiconductor with a band gap of 1.1 eV. Finally, the influence of Li intercalation on the stability of multiwalled MoS 2 nanotubes is discussed within a phenomenological model.
Subfields: Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/51d2c969b121e82ea8e720cca3f2e544add22ba1
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In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Line Defects in Molybdenum Disulfide Layers (2013, background): “This result agrees well with former experimental and theoretical investigations [7,14,28].”