Tuning the critical Li intercalation concentrations for MoX<sub>2</sub> bilayer phase transitions using classical and machine learning approaches [electronic resource]
Transition metal dichalcogenides (TMDs) such as MoX<sub>2</sub> 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...
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| Format: | Government Document Electronic eBook |
| Language: | English |
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Washington, D.C. : Oak Ridge, Tenn. :
United States. National Nuclear Security Administration ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2020.
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| Subjects: |
MARC
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| 245 | 0 | 0 | |a Tuning the critical Li intercalation concentrations for MoX<sub>2</sub> bilayer phase transitions using classical and machine learning approaches |h [electronic resource] |
| 260 | |a Washington, D.C. : |b United States. National Nuclear Security Administration ; |a Oak Ridge, Tenn. : |b Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, |c 2020. | ||
| 300 | |a Size: 26 p. : |b digital, PDF file. | ||
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| 500 | |a 09/01/2020. | ||
| 500 | |a "SAND-2020-10351." | ||
| 500 | |a "Other: 691336." | ||
| 500 | |a Spataru, Dan Catalin ; Witman, Matthew D. ; Jones, Reese E. ; | ||
| 520 | 3 | |a Transition metal dichalcogenides (TMDs) such as MoX<sub>2</sub> 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 MoX<sub>2</sub> 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. | |
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| 710 | 1 | |a United States. |b National Nuclear Security Administration. |4 spn. | |
| 710 | 1 | |a United States. |b Department of Energy. |4 spn. | |
| 710 | 1 | |a United States. |b Department of Energy. |b Office of Scientific and Technical Information |4 dst. | |
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