Structural and electronic properties of armchair graphene nanoribbons functionalized with fluorine

Highlights: • Introducing F impurity in armchair graphene nanoribbon (AGNR) is energetically feasible. • Observed magnetic ground state is preferred by 70 meV. • Metallic character is enhanced upon F-passivation or adsorption. • F-passivated AGNR exhibit ohmic I-V response. -- Abstract: The interaction of armchair graphene nanoribbons (AGNR) with F has been investigated by considering it as a passivating element as well as adatom impurity. The adsorption of F at three different sites viz. bridge (B), top (T) and hole (H) is examined to determine the most stable configuration. It is revealed that F passivation is slightly more favorable than the H passivation of AGNR and it also affects the band gap. Interestingly, F adsorbed AGNR exhibit magnetic ground state which is about 70 meV more favourable over nonmagnetic state. Further, F passivated AGNR exhibit linear I-V characteristic which indicates potential for interconnect applications.