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

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Shi,  Wujun
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-41F6-7
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.