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• W4229013630 abstract "It is found in experiments that alkaline metal intercalation is an effective way to induce structural phase transitions in layered MoS2. Here, we systemically study the role of interlayer rotation angle and grain boundary in tuning lithium intercalation concentration, which controls the H → T′ phase transition in bilayer MoS2. We propose a new method, named equipotential energy diagram (EED), which can obtain reliable lithium diffusion pathways and energy barriers in complex systems. Our results show that interlayer rotation will slightly increase the lithium binding energy and diffusion energy barriers, which may weaken the lithium diffusion in bilayer MoS2. On the contrary, we found that the grain boundary can sharply increase the lithium binding energies and diffusion energy barriers in bilayer MoS2, which significantly hinders the lithium diffusion, resulting in low lithium intercalation concentrations. Therefore, the intercalation concentration of lithium between the MoS2 bilayers with rotating stacking may be too low to induce the H → T′ phase transition. Our study provides a fundamental understanding of the interlayer rotation angle and grain boundary in tuning alkaline metal intercalation concentrations in layered transition metal chalcogenides." @default.
• W4229013630 created "2022-05-08" @default.
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• W4229013630 date "2022-05-05" @default.
• W4229013630 modified "2023-10-15" @default.
• W4229013630 title "Role of Rotation Angle and Grain Boundary in Tuning the Li Intercalation Concentration to Induce Phase Transition in Bilayer MoS₂" @default.
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• W4229013630 doi "https://doi.org/10.1021/acs.jpcc.2c01756" @default.
• W4229013630 hasPublicationYear "2022" @default.
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