Topological insulators in ordered double transition metals M${}_2^{\prime }$M$"$C${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) MXenes

Abstract

The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M${}_2^{\prime }$M$"$C${}_2$, where M${}^{\prime }$ and M$"$ stand for transition metals. Here, using a set of first-principles calculations, we demonstrate that some of the newly added members, oxide M${}_2^{\prime }$M$"$C${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) MXenes, are topological insulators. The nontrivial topological states of the predicted MXenes are revealed by the $Z_2$ index, which is evaluated from the parities of the occupied bands below the Fermi energy at time reversal invariant momenta, and also by the presence of the edge states. The predicted M${}_2^{\prime }$M$"$C${}_2$O${}_2$ MXenes show nontrivial gaps in the range of 0.041 -- 0.285 eV within the generalized gradient approximation and 0.119 -- 0.409 eV within the hybrid functional. The band gaps are induced by the spin-orbit coupling within the degenerate states with $d_{x^2-y^2}$ and $d_{xy}$ characters of M${}^{\prime }$ and M$"$, while the band inversion occurs at the $\Gamma$ point among the degenerate $d_{x^2-y^2}$/$d_{xy}$ orbitals and a non-degenerate $d_{3z^2-r^2}$ orbital, which is driven by the hybridization of the neighboring orbitals. The phonon dispersion calculations find that the predicted topological insulators are structurally stable. The predicted W-based MXenes with large band gaps might be suitable candidates for many topological applications at room temperature. In addition, we study the electronic structures of thicker ordered double transition metals M${}_2^{\prime }$M${"}_2$C${}_3$O${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) and find that they are nontrivial topological semimetals.

9 pages with 6 figures

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Cited by in corpus (6)

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• Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators
• 2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes
• Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation
• Topological property of a $t_{2g}^5$ system with a honeycomb lattice structure
• Non-necessity of band inversion process in 2D topological insulators for bulk gapless states and topological phase transitions