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Atomic mechanism of lithium intercalation induced phase transition in layered MoS 2 .
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Aug 10; Vol. 24 (31), pp. 18777-18782. Date of Electronic Publication: 2022 Aug 10. - Publication Year :
- 2022
-
Abstract
- The phase transition in layered MoS <subscript>2</subscript> has attracted wide attention but the detailed phase transition process is still unclear. Here, the H → T' phase transition mechanism of single- and bilayer MoS <subscript>2</subscript> induced by lithium intercalation has been systematically studied using first principles. The results indicated that the lithium intercalation can effectively reduce the sliding barrier of the S atom layer. Moreover, we demonstrated that the phase transition process in bilayer MoS <subscript>2</subscript> is induced by S atom transition one by one instead of the collective behavior of the S atoms. Importantly, we found that the phase transition process in bilayer MoS <subscript>2</subscript> consists of the formation, diffusion and recombination of S vacancies, and the phase transition originates from interlayer lithium defects. In addition, the lithium defects cannot induce phase transition in monolayer MoS <subscript>2</subscript> due to the larger sliding barrier of the S atom.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 24
- Issue :
- 31
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 35904004
- Full Text :
- https://doi.org/10.1039/d2cp02210a