Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties
Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical modifications of zigzag ribbons can break the spin degeneracy. This promotes the onset of a semiconducting-metal transition, or of a …