Large Gap Two-Dimensional Topological Insulators with the Significant Rashba Effect in Ethynyl and Methyl Functionalized PbSn Monolayers.

Two-dimensional (2D) topological insulators (TIs) have recently attracted a great deal of attention due to their nondissipation electron transmission, stable performance, and easy device integration. However, a primary obstacle to influencing 2D TIs is the small bandgap, which limits their room-temperature applications. Here, we adopted first-principles to predict inversion-asymmetric group IV monolayers, PbSn(C 2 H) 2 and PbSn(CH 3 ) 2 , to be quantum spin Hall (QSH) insulators with large topological gaps of 0.586 and 0.481 eV, respectively. The nontrivial band topologies, which can survive in a wide range of strain, are characterized by topological invariants Z 2 , gapless edge states, and the Berry curvature. Another intriguing characteristic is the significant Rashba SOC effect which can also be tuned by feasible compressive and tensile strains. Meanwhile, the hexagonal boron nitride ( h -BN) provides a suitable substrate for growth of these films without influencing their topological phases. These novel materials are expected to accelerate the development of advanced quantum devices.