Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

Using first-principles calculations based on density functional theory (DFT), the structural and electronic properties of hydrogenated antimonene have been systematically investigated. Phonon dispersion and molecular dynamics (MD) simulation reveal that fully hydrogenated (FH) antimonene has high dynamic stability and could be synthesized. A new sigma-type Dirac cone related to Sb-p(x,y) orbitals is found in FH antimonene, which is robust to tensile strain. Noticeably, the spin orbital coupling (SOC) opens a quantum spin Hall (QSH) gap of 425 meV at the Dirac cone, sufficiently large for practical applications at room temperature. Semi-hydrogenated antimonene is a non-magnetic metal. Our results show that FH antimonene may have great potential applications in next generation high-performance devices.