Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry

Abstract

Zigzag-edge graphene nanostrips could be terminated with a variety of atoms or functional groups. Presented local-density-functional calculations show that these different species have a significant impact on the electronic structure of these strips near the Fermi level. The terminations covered include hydrogen and oxygen atoms as well as hydroxyl and imine groups. Zigzag-edge nanostrips terminated with hydrogen atoms or hydroxyl groups exhibit spin polarization in equilibrium, while the nanostrips terminated with oxygen or imine groups are unpolarized, leading to much different low-bias transport properties.