A new class of large band gap quantum spin hall insulators: 2D fluorinated group-IV binary compounds

Abstract

We predict a new class of large band gap quantum spin Hall insulators, the fluorinated PbX (X=C, Si, Ge and Sn) compounds, that are mechanically stable two-dimensional materials. Based on first principles calculations we find that, while the PbX systems are not topological insulators, all fluorinated PbX (PbXF2) compounds are 2D topological insulators. The quantum spin Hall insulating phase was confirmed by the explicitly calculation of the Z2 invariant. In addition we performed a thorough investigation of the role played by the (i) fluorine saturation, (ii) crystal field, and (iii) spinorbital coupling in PbXF2. By considering nanoribbon structures, we verify the appearance of a pair of topologically protected Dirac-like edge states connecting the conduction and valence bands. The insulating phase which is a result of the spin orbit interaction, reveals that this new class of two dimensional materials present exceptional nontrivial band gaps, reaching values up to 0.99eV at the Γ point, and an indirect band gap of 0.77eV. The topological phase is arisen without any external field, making this system promising for nanoscale applications, using topological properties.