Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

Abstract

Silicene, a competitive two-dimensional (2D) material for future electronic devices, has attracted intensive attention in condensed matter physics. Utilizing an adaptive genetic algorithm (AGA), we identify a topological allotrope of silicene, named tilted penta (tPenta) silicene. Based on first-principles calculations, the geometric and electronic properties of tPenta silicene and its isoelectronic substitutions (Ge, Sn) are investigated. Our results indicate that tPenta silicene exhibits a semimetallic state with distorted Dirac cones in the absence of spin-orbit coupling (SOC). When SOC is considered, it shows semiconducting behavior with a gap opening of 2.4 meV at the Dirac point. Based on the results of invariant ( = 1) and the helical edge states, we demonstrate that tPenta silicene is a topological insulator. Furthermore, the effect of isoelectronic substitutions on tPenta silicene is studied. Two stoichiometric phases, i.e., tPenta Si_0.333Ge_0.667 and tPenta Si_0.333Sn_0.667 are found to retain the geometric framework of tPenta silicene and exhibit high stabilities. Our calculations show that both tPenta Si_0.333Ge_0.667 and tPenta Si_0.333Sn_0.667 are QSH insulators with enlarged band gaps of 32.5 meV and 94.3 meV, respectively, at the HSE06 level, offering great potential for practical applications at room temperature.