The (33)R30° honeycomb of silicene monolayer on Ag(111) was found to undergo a phase transition to two types of mirror-symmetric boundary-separated rhombic phases at temperatures below 40 K by scanning tunneling microscopy. The first-principles calculations reveal that weak interactions between silicene and Ag(111) drive the spontaneous ultra buckling in the monolayer silicene, forming two energy-degenerate and mirror-symmetric (33)R30° rhombic phases, in which the linear band dispersion near Dirac point (DP) and a significant gap opening (150 meV) at DP were induced. The low transition barrier between these two phases enables them interchangeable through dynamic flip-flop motion, resulting in the (33)R30° honeycomb structure observed at high temperature.
The hydrogenation of monatomic silicene sheet on Ag(111) was studied by scanning tunneling microscopy and density functional theory calculations. It was observed that hydrogenation of silicene at room temperature results in a perfectly ordered γ-(3×3) superstructure. A theoretical model, which involves seven H atoms and rearranged buckling of Si atoms, was proposed and agrees with experiments very well. Moreover, by annealing to a moderate temperature, about 450 K, a dehydrogenation process occurs and the clean silicene surface can be fully recovered. Such uniformly ordered and reversible hydrogenation may be useful for tuning the properties of silicene as well as for controllable hydrogen storage.
Graphane is graphene fully hydrogenated from both sides, forming a 1×1 structure, where all C atoms are in sp(3) configuration. In silicene, the Si atoms are in a mixed sp(2)/sp(3) configuration; it is therefore natural to imagine a silicane structure analogous to graphane. However, a monatomic silicene sheet grown on substrates generally reconstructs into different phases, and only partially hydrogenated silicene with reconstructions had been reported before. In this work, we produce half-silicane, where one Si sublattice is fully H-saturated and the other sublattice is intact, forming a perfect 1×1 structure. By hydrogenating various silicene phases on a Ag(111) substrate, we found that only the (2√3×2√3)R30° phase can produce half-silicane. Interestingly, this phase was previously considered to be a highly defective or incomplete silicene structure. Our results indicate that the structure of the (2√3×2√3)R30° phase involves a complete silicene-1×1 lattice instead of defective fragments, and the formation mechanism of half-silicane was discussed with the help of first-principles calculations.
The “multilayer silicene” films were grown on Ag(111), with increasing thickness above 30 monolayers (ML). Scanning tunneling microscopy (STM) observations suggest that the “multilayer silicene” is indeed a bulk-like Si(111) film with a (√3 × √3)R30° honeycomb superstructure on surface. The possibility for formation of Si(111)(√3 × √3)R30°-Ag reconstruction on the surface can be distinctively ruled out by peeling off the surface layer with the STM tip. On this surface, delocalized surface state as well as linear energy-momentum dispersion was observed from quasiparticle interference patterns. Our results indicate that a bulklike silicon film with diamondlike structure can also host delocalized surface state, which is even more attractive for potential applications, such as new generation of nanodevices based on Si.
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