| AVS 63rd International Symposium & Exhibition | |
| 2D Materials Focus Topic | Tuesday Sessions |
| Session 2D-TuA |
| Session: | Novel Quantum Phenomena in 2D Materials |
| Presenter: | S He, Vanderbilt University |
| Authors: | S. He, Vanderbilt University A. Russakoff, Vanderbilt University Y. Li, Vanderbilt University K. Varga, Vanderbilt University |
| Correspondent: | Click to Email |
The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in thehydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent