Topological phase transition and quantum spin Hall state in TlBiS2

We have investigated the bulk and surface electronic structures and band topology of TlBiS2 as a function of strain and electric field using ab-initio calculations. In its pristine form, TlBiS2 is a normal insulator, which does not support any non-trivial surface states. We show however that a compressive strain along the (111) direction induces a single band inversion with Z2 = (1;000), resulting in a Dirac cone surface state with a large in-plane spin polarization. Our analysis shows that a critical point lies between the normal and topological phases where the dispersion of the 3D bulk Dirac cone at the Γ-point becomes nearly linear. The band gap in thin films of TlBiS2 can be tuned through an out-of-the-plane electric field to realize a topological phase transition from a trivial insulator to a quantum spin Hall state. An effective k·p model Hamiltonian is presented to simulate our first-principles results on TlBiS2.