Large-Gap Quantum Spin Hall State in MXenes: d-Band Topological Order in a Triangular Lattice.
basic_science · Level V
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Abstract
MXenes are a large family of two-dimensional (2D) early transition metal carbides that have shown great potential for a host of applications ranging from electrodes in supercapacitors and batteries to sensors to reinforcements in polymers. Here, on the basis of first-principles calculations, we predict that Mo<sub>2</sub>MC<sub>2</sub>O<sub>2</sub> (M = Ti, Zr, or Hf), belonging to a recently discovered new class of MXenes with double transition metal elements in an ordered structure, are robust quantum spin Hall (QSH) insulators. A tight-binding (TB) model based on the d<sub>z<sup>2</sup></sub>-, d<sub>xy</sub>-, and d<sub>x<sup>2</sup>-y<sup>2</sup></sub>-orbital basis in a triangular lattice is also constructed to describe the QSH states in Mo<sub>2</sub>MC<sub>2</sub>O<sub>2</sub>. It shows that the atomic spin-orbit coupling (SOC) strength of M totally contributes to the topological gap at the Γ point, a useful feature advantageous over the usual cases where the topological gap is much smaller than the atomic SOC strength based on the classic Kane-Mele (KM) or Bernevig-Hughes-Zhang (BHZ) model. Consequently, Mo<sub>2</sub>MC<sub>2</sub>O<sub>2</sub> show sizable gaps from 0.1 to 0.2 eV with different M atoms, sufficiently large for realizing room-temperature QSH effects. Another advantage of Mo<sub>2</sub>MC<sub>2</sub>O<sub>2</sub> MXenes lies in their oxygen-covered surfaces which make them antioxidative and stable upon exposure to air.