A theoretical investigation of quantum spin Hall state in ordered M′2M″2C3 MXenes (M′ = V, Nb, Ta and M″ = Ti, Zr, Hf)

Abstract

MXenes have attracted lots of attention because of the potential applications in electronic devices and energy storage. A variety of transition metals in MXenes give rise to distinct properties and trigger more interests. Depending on the exfoliation processes from the MAX phase, the surfaces of MXenes can be terminated by O, F, Cl, OH groups. Theoretical calculations reveal that the electronic properties of MXenes can be tuned by different surface terminations. For example, some F and O terminated MXenes are predicted to be topological insulators with the quantum spin hall states. In OH terminated MXene multilayers, the image potential states are close to the Fermi level. The energies of these states are sensitive to the interlayer distances. Consequently, the topology of the energy bands can be modulated. Here, based on the density functional theory, we study the electronic structures of the ordered double transition metal MXenes M′2M″2C3T2 (where M′ = V, Nb, Ta, M″ = Ti, Zr, Hf and T = F, Cl). We propose that these materials are topologically nontrivial insulators or semimetals. The topological index is 1 and the presence of the conducting helical edge states is demonstrated. Their dynamical stabilities are confirmed by the phonon spectra. We expect that our prediction can facilitate the future application of MXenes as the topological insulating devices.