Topological band structure transitions in honeycomb antimonene as function of buckling

Abstract: The electronic band topology of monolayer $\beta$-Sb (antimonene) is studied from the flat honeycomb to the equilibrium buckled structure using first-principles calculations and analyzed using a tight-binding model and low energy Hamiltonians. In flat monolayer Sb, the Fermi level occurs near the intersection of two warped Dirac cones, one associated with the $p_z$-orbitals, and one with the ${p_x,p_y}$-orbitals. The differently oriented threefold warping of these two cones leads to an unusually shaped nodal line, which leads to anisotropic in-plane transport properties and goniopolarity. A slight buckling opens a gap along the nodal line except at six remaining Dirac points, protected by symmetry. Under increasing buckling, pairs of Dirac points of opposite winding number annihilate at a critical buckling angle. At a second critical angle, the remaining Dirac points disappear when the band structure becomes a trivial semiconductor. Spin-orbit coupling and edge states are discussed.