From Silicene to Half-Silicane by Hydrogenation

Abstract

Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in analogue to graphane. However, monoatomic silicene sheet grown on substrates generally reconstructs into different phases, and only partially hydrogenated silicene with reconstructions had been reported before. In this report we produce half-silicane, where one Si sublattice is fully H-saturated and the other sublattice is intact, forming a perfect 1x1 structure. By hydrogenating various silicene phases on Ag(111) substrate, we found that only the (2r3x2r3)R30{\deg} phase can produce half-silicane. Interestingly, this phase was previous considered to be a highly defective or incomplete silicene structure. Our results indicate that the structure of (2r3x2r3)R30{\deg} phase involves a complete silicene-1x1 lattice instead of defective fragments, and the formation mechanism of half-silicane was discussed with the help of first principles calculations.