Effects of hydrogen atoms on the electronic structure and transport properties of silicon monatomic chains

The effects of hydrogen atoms on the atomic structure, electronic structure and transport properties of wide-zigzag (WZ) silicon monatomic chains have been investigated using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with density functional theory. Our calculations demonstrate that the two transport eigenchannels of the WZ silicon monatomic chain can be shut down one by one when the number of the incorporated hydrogen atom per silicon atom is increased from one to two, and that the electronic structure of the WZ silicon chain is also changed from a perfect metal to a wide-gap semiconductor though its atomic structure is only changed slightly, illustrating the potential applications of WZ silicon chains in future nanoelectronic devices and circuits.