Band structure of hydrogenated Si nanosheets and nanotubes

Abstract

The band structure of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with indirect band gap of about 2.2 eV. The symmetries of the wave functions allow us to explain the origin of the gap. We predict that, for certain chiralities, hydrogenated Si nanotubes represent a new type of semiconductor, one with co-existing direct and indirect gaps of exactly the same magnitude. This behavior is different from the Hamada rule established for non-hydrogenated carbon and silicon nanotubes. Comparison to an ab initio calculation is made.