So far, several transition metal dichalcogenide (TMDC)–based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the tetragonal symmetry is the most common motif. Here, based on first principles calculations, we propose a class of stable 2D TMDCs of composition ${\mathit{MX}}_2\left(M=\mathrm{Mo},\mathrm{W};X=\mathrm{S},\mathrm{Se},\mathrm{Te}\right)$ with a hexagonal lattice. They are all in the same stability range as other 2D TMDC allotropes that have been demonstrated experimentally, and they are identified to be practical 2D TIs with large band gaps ranging from 41 to 198 meV, making them suitable for applications at room temperature. Besides, in contrast to tetragonal 2D TMDCs, their hexagonal lattice will greatly facilitate the integration of theses novel TI state van der Waals crystals with other hexagonal or honeycomb materials and thus provide a route for 2D material–based devices for wider nanoelectronic and spintronic applications. The nontrivial band gaps of both $\mathrm{WS}{\mathrm{e}}_2$ and $\mathrm{WT}{\mathrm{e}}_2$ 2D crystals are 198 meV, which are larger than that in any previously reported TMDC-based TIs. These large band gaps entirely stem from the strong spin orbit coupling strength within the $d$ orbitals of Mo/W atoms near the Fermi level. Our findings broaden the scientific and technological impact of both 2D TIs and TMDCs.

• Received 14 October 2015
• Revised 2 December 2015

DOI:https://doi.org/10.1103/PhysRevB.93.035442