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  Quantum spin Hall phase in Mo2M2C3O2 (M = Ti,} Zr{, Hf) MXenes

Si, C., You, J., Shi, W., Zhou, J., & Sun, Z. (2016). Quantum spin Hall phase in Mo2M2C3O2 (M = Ti,} Zr{, Hf) MXenes. Journal of Materials Chemistry C: Materials for Optical and Electronic Devices, 4, 11524-11529. doi:10.1039/C6TC04560J.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-41F6-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-BDE2-6
Genre: Journal Article

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Si, Chen1, Author
You, Jinxuan1, Author
Shi, Wujun2, Author              
Zhou, Jian1, Author
Sun, Zhimei1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              

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 Abstract: The quantum spin Hall (QSH) phase is a peculiar physical phenomenon characterized by topologically protected helical edge states,} with potential applications in lower-power electronics and spintronics. Here{,} using first-principles calculations{,} we predict the QSH phase in Mo2M2C3O2 (M = Ti{,} Zr{,} or Hf){,} new members with ordered structures in the family of two-dimensional transition metal carbides (MXenes). The QSH phase which is confirmed by the nontrivial Z2 topological invariant and Dirac edge states arises from a d-d band inversion between the M-dxy{,}x2-y2 and the Mo-dz2 orbitals and a spin-orbital coupling (SOC)-induced splitting of the M-dxy{,}x2-y2 orbital at the [Gamma] point. With different M atoms{, the QSH gap of Mo2M2C3O2 ranges from 38 to 152 meV. These findings will broaden the scientific and technological impacts of both QSH materials and MXenes.

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Language(s): eng - English
 Dates: 2016-11-152016-11-15
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: DOI: 10.1039/C6TC04560J
BibTex Citekey: C6TC04560J
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Title: Journal of Materials Chemistry C: Materials for Optical and Electronic Devices
  Other : J. Mater. Chem. C
Source Genre: Journal
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Publ. Info: London, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 4 Sequence Number: - Start / End Page: 11524 - 11529 Identifier: ISSN: 2050-7526
CoNE: https://pure.mpg.de/cone/journals/resource/2050-7526