Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide
10.1038/srep26666
Crossref journal-article
Springer Science and Business Media LLC
Scientific Reports (297)
Abstract

AbstractMono- and multi-layered molybdenum disulfide (MoS2) is considered to be one of the next generation anode materials for rechargeable ion batteries. Structural transformation from trigonal prismatic (2H) to octahedral (1T) upon lithium or sodium intercalation has been in-situ observed experimentally using transmission electron microscope during studies of their electrochemical dynamics processes. In this work, we explored the fundamental mechanisms of this structural transformation in both mono- and bi-layered MoS2 using density functional theory. For the intercalated MoS2, the Li and Na donate their electrons to the MoS2. Based on the theoretical analysis, we confirmed that, for the first time, electron transfer is dominant in initiating this structural transformation, and the results provide an in-depth understanding of the transformation mechanism induced by the electron doping. The critical values of electron concentrations for this structural transformation are decreased with increasing the layer thickness.

Bibliography

Sun, X., Wang, Z., Li, Z., & Fu, Y. Q. (2016). Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide. Scientific Reports, 6(1).

Authors 4
  1. Xiaoli Sun (first)
  2. Zhiguo Wang (additional)
  3. Zhijie Li (additional)
  4. Y. Q. Fu (additional)
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Dates
Type When
Created 9 years, 2 months ago (May 26, 2016, 5:32 a.m.)
Deposited 2 years, 7 months ago (Jan. 4, 2023, 11:39 p.m.)
Indexed 22 hours, 12 minutes ago (Aug. 21, 2025, 12:45 p.m.)
Issued 9 years, 2 months ago (May 26, 2016)
Published 9 years, 2 months ago (May 26, 2016)
Published Online 9 years, 2 months ago (May 26, 2016)
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@article{Sun_2016, title={Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide}, volume={6}, ISSN={2045-2322}, url={http://dx.doi.org/10.1038/srep26666}, DOI={10.1038/srep26666}, number={1}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Sun, Xiaoli and Wang, Zhiguo and Li, Zhijie and Fu, Y. Q.}, year={2016}, month=may }