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Royal Society of Chemistry, Journal of Materials Chemistry C Materials for optical and electronic devices, 48(4), p. 11524-11529

DOI: 10.1039/c6tc04560j

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Quantum spin Hall phase in Mo 2 M 2 C 3 O 2 (M = Ti,} Zr{, Hf) MXenes

Journal article published in 2016 by Chen Si, Jinxuan You, Wujun Shi, Jian Zhou, Zhimei Sun
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.