Geometric and Electronic Structures of Hydrogen-Stabilized Silicon Nitride Nanosheets and Nanotubes

The geometric and electronic structures of hydrogen-stabilized silicon nitride (H-SiN) nanosheets and nanotubes with the stoichiometry of HSiN were studied using first-principles calculations within density functional theory. The predicted H-SiN nanosheets present two-dimensional hexagonal characters, while the H-SiN nanotubes are built from rolling up the nanosheet, analogous to the cases of graphene and carbon nanotubes. The stable configurations of the H-SiN nanosheets and nanotubes considered in this work have different hydrogenation modes and surface structures. Their electronic properties are also addressed by performing band-structure calculations and Mulliken population analysis. This work is expected to provide vital information to the future synthesis and utilization of these materials in nanoscience and nanotechnology.