Strain-driven band inversion and topological aspects in Antimonene

Searching for the two-dimensional (2D) topological insulators (TIs) with large bulk band gaps is the key to achieve room-temperature quantum spin Hall effect (QSHE). Using first-principles calculations, we demonstrated that the recently-proposed antimonene [Zhang et al., Angew. Chem. Int. Ed. 54, 3112-3115 (2015)] can be tuned to a 2D TI by reducing the buckling height of the lattice which can be realized under tensile strain. The strain-driven band inversion in the vicinity of the Fermi level is responsible for the quantum phase transition. The buckled configuration of antimonene enables it to endure large tensile strain up to 18% and the resulted bulk band gap can be as large as 270 meV. The tunable bulk band gap makes antimonene a promising candidate material for achieving quantum spin Hall effect (QSH) at high temperatures which meets the requirement of future electronic devices with low power consumption.