No abstract

The coexistence of nontrivial topology and giant Rashba splitting, however, has rare been observed in two-dimensional (2D) films, limiting severely its potential applications at room temperature. Here, we through first-principles calculations to propose a series of inversion-asymmetric group-IV films, ABZ2 (A ≠ B = Si, Ge, Sn, Pb; Z = F, Cl, Br), whose stability are confirmed by phonon spectrum calculations. The analyses of electronic structures reveal that they are intrinsic 2D TIs with a bulk gap as large as 0.74 eV, except for GeSiF2, SnSiCl2, GeSiCl2 and GeSiBr2 monolayers which can transform from normal to topological phases under appropriate tensile strain of 4, 4, 5, and 4%, respectively. The nontrivial topology is identified by Z2 topological invariant together with helical edge states, as well as the berry curvature of these systems. Another prominent intriguing feature is the giant Rashba spin splitting with a magnitude reaching 0.15 eV, the largest value reported in 2D films so far. The tunability of Rashba SOC and band topology can be realized through achievable compressive/tensile strains (−4 ~ 6%). Also, the BaTe semiconductor is an ideal substrate for growing ABZ2 films without destroying their nontrivial topology.

Band topology and Rashba spin splitting (RSS) are two extensively explored exotic properties in condensed matter physics.

Though the quantum spin Hall effect (QSHE) in two-dimensional (2D) crystals has been widely explored, the experimental realization of quantum transport properties is only limited to HgTe/CdTe or InAs/GaSb quantum wells. Here we employ a tight-binding model on the basis of 𝑑 𝑧 2 , 𝑑𝑥𝑦, and 𝑑 𝑥 2 −𝑦 2 orbitals to propose QSHE in the triangular lattice, which are driven by a crossing of electronic bands at the Γ point. Remarkably, 2D oxidized Mxenes W2M2C3 are ideal materials with nontrivial gap of 0.12 eV, facilitating room-temperature observations in experiments. We also find that the nontrivially topological properties of these materials are sensitive to the cooperative effect of the electron correlation and spin-orbit coupling. Due to the feasible exfoliation from its 3D MAX phase, our work paves a new direction towards realizing QSHE with low dissipation.