ELECTRONIC, MAGNETIC, AND MECHANICAL PROPERTIES OF LINE-DEFECT EMBEDDED GRAPHENE NANORIBBONS: A FIRST-PRINCIPLES STUDY

Abstract

We use first-principles method to investigate the electronic, magnetic, and mechanical properties of graphene nanoribbons (GNRs) with extended line defect. Particular attention has been placed on zigzag GNR with 5-8-5 line defect and armchair GNR with 4-8 line defect. The results show that the band gaps of GNRs can be effectively tuned by line defect, which depend on both their widths and the position of defect. The line-defect embedded GNRs are either metals or semiconductor with markedly reduced band gap. The band-gap reduction is attributed to the defect-induced impurity states. In particular, the metallic line-defect embedded zigzag GNRs are ferromagnetic at ground state, while those semiconducting ones are antiferromagnetic. Upon the line-defect embedded armchair GNRs, the band gaps vary periodically with the increasing widths. Our results imply the potential applications of line-defect embedded GNRs at nanoscale electronics.