Study of hydrogenated silicene: The initialization model of hydrogenation on planar, low buckled and high buckled structures of silicene Available to Purchase

We study the hydrogenation structures possessed by silicene i.e. planar (PL), low buckled (LB) and high buckled (HB). On those structures we found the hydrogenation process occurs with some particular notes. Hydrogen stable position on the silicene surface is determined by its initial configuration. We only considered the fully hydrogenated case with the formula unit (SiH)_n for all of these structures. Physical and electronic structure shift after the process are compared with hydrogenated graphene. Moreover, we observed a chemical process in the presence of hydrogen on the PL structure by nudged elastic band (NEB) which illustrates how hydrogen has a significant impact to the force barrier of the PL that changing it from its original structure.