Tuning the critical Li intercalation concentrations for MoX2 (X = S, Se, or Te) bilayer phase transitions

Spataru, C. D.; Witman, M. D.; Jones, R. E.

doi:10.1103/physrevmaterials.5.084005

Tuning the critical Li intercalation concentrations for MoX₂ (X = S, Se, or Te) bilayer phase transitions

Journal Article · Wed Aug 18 00:00:00 EDT 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.5.084005· OSTI ID:1883181

Spataru, C. D. ^[1]; ^[1]; ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Transition metal dichalcogenides (TMDs), such as MoS₂, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX₂ bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: NA0003525

OSTI ID:: 1883181

Report Number(s):: SAND2022-4556J; 705005

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 8 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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