Atomic and electronic structures of divacancy in graphene nanoribbons

First principles calculations have been performed to investigate the electronic structures and transport properties of defective graphene nanoribbons (GNRs) in the presence of pentagon–octagon–pentagon (5–8–5) defects. Electronic band structure results reveal that 5–8–5 defects in the defective zigzag graphene nanoribbon (ZGNR) is unfavorable for electronic transport. However, such defects in the defective armchair graphene nanoribbon (AGNR) give rise to smaller band gap than that in the pristine AGNR, and eventually results in semiconductor to metal-like transition. The distinct roles of 5–8–5 defects in two kinds of edged-GNR are attributed to the different coupling between π⁎π⁎ and ππ subbands influenced by the defects. Our findings indicate the possibility of a new route to improve the electronic transport properties of graphene nanoribbons via tailoring the atomic structures by ion irradiation.