The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation

First principles calculations are performed to study the transport properties of H or H 2 edge-hydrogenated zigzag silicene nanoribbon slices with 6 zigzag chains (6ZSiNR) as well as OH or O edge-oxidized 6ZSiNR slices connected with H-terminated 6ZSiNR electrodes. We mainly focus on two configurations: symmetric edge modification and asymmetric edge modification. It is found that these configurations show distinctly different transport behaviours under bias voltages, depending on whether their structures satisfy c 2 symmetry operation along the central axis. In addition, the effects of various functional groups on the electronic transport are investigated; comparison of the current magnitudes indicates that the H group has the strongest effect, followed by the OH group, the O group, and the H 2 group. This difference is revealed to be related to the coupling interaction between the edge groups of the ZSiNR slices and the H groups of the ZSiNRs electrodes, as well as the transmission channels around the Fermi level. First principles calculations were carried out to investigate the electronic transport properties of H or H 2 edge-hydrogenated zigzag silicene nanoribbon (ZSiNR) slices, as well as OH or O edge-oxidized ZSiNR slices connected with H-terminated ZSiNR electrodes.