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- W4327756811 endingPage "232962" @default.
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- W4327756811 abstract "The effect of F-doping in Li3InCl6 is theoretically investigated using the first-principle methods. The simulations for the ionic transport property show that the energy barrier for Li-ion migration decreases near the position of the F ion in F-doped Li3InCl6, which improves Li-ion diffusivity by generating Li vacancies and promoting the vacancy diffusion mechanism. However, the F ion imposes a correlation effect on the Li-ion movement, which restricts the long-term travel range of the Li ions that are located near the F ion. These positive and negative effects of F-doping suggest that the F concentration should be precisely controlled for the optimum Li-ion conductivity of Li3InCl6. The thermodynamic study indicates that F-doping in Li3InCl6 is energetically unfavorable, but a kinetic possibility exists for the formation of the F-doped Li3InCl6 phase. However, the thermodynamic driving force for the segregation of F via the formation of a LiF phase still exists, which seems to be the origin of the LiF-based stable solid-electrolyte interphase layer formation when an F-doped Li3InCl6 is used as the electrolyte for all-solid-state Li batteries." @default.
- W4327756811 created "2023-03-18" @default.
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- W4327756811 date "2023-05-01" @default.
- W4327756811 modified "2023-10-14" @default.
- W4327756811 title "Investigation of the effect of F-doping on the solid-electrolyte property of Li3InCl6" @default.
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- W4327756811 doi "https://doi.org/10.1016/j.jpowsour.2023.232962" @default.
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