Tuning the critical Li intercalation concentrations for MoX2 bilayer phase transitions using classical and machine learning approaches
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Transition metal dichalcogenides (TMDs) such as MoX2 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 for neuromorphic computing applications. In this work we study the phase stability and electronic structure of Li-intercalated bilayer MoX2 with X=S, Se or Te. Using first-principles calculations in combination with classical and machine learning modeling approaches we find that the energy needed to stabilize the conductive phase decreases with increasing atomic mass of the chalcogen atom X. A similar decreasing trend is found in the threshold Li concentration where the structural phase transition takes place. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a conductivity jump at the phase transition point.
- Research Organization:
- Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
- DOE Contract Number:
- AC04-94AL85000; NA0003525
- OSTI ID:
- 1673449
- Report Number(s):
- SAND--2020-10351; 691336
- Country of Publication:
- United States
- Language:
- English
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