Robust Dual Topological Character with Spin-Valley Polarization in a Monolayer of the Dirac Semimetal Na${}_3$Bi

Topological materials with both insulating and semimetal phases can be protected by crystalline (e.g. mirror) symmetry. The insulating phase, called topological crystalline insulator (TCI), has been intensively investigated and observed in three-dimensional materials. However, the predicted two-dimensional (2D) materials with TCI phase are explored much less than 3D TCIs and 2D topological insulator, while so far considered 2D TCIs almost exclusively possess a square lattice structure with the mirror Chern number $\mathcal C_{M} =-2$. Here, we predict theoretically that hexagonal monolayer of Dirac semimetal Na${}_3$Bi is a 2D TCI with a mirror Chern number ${\mathcal{C}}_M=-1$. The large nontrivial gap of 0.31 eV is tunable and can be made much larger via strain engineering while the topological phases are robust against strain, indicating a high possibility for room-temperature observation of quantized conductance. In addition, a nonzero spin Chern number ${\mathcal{C}}_S=-1$ is obtained, indicating the coexistence of 2D topological insulator and 2D TCI, i.e. the dual topological character. Remarkably, a spin-valley polarization is revealed in Na${}_3$Bi monolayer due to the breaking of crystal inversion symmetry. The dual topological character is further explicitly confirmed via unusual edge states’ behavior under corresponding symmetry breaking.