Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties

By F. Cervantes-Sodi, Gábor Csányi, S. Piscanec, Andrea C. Ferrari. Physical review B, 2007

460 citations recorded by the source corpus.

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 an half-semiconducting state, with the two spin channels having a different bandgap, or of a spin-polarized half-semiconducting state -where the spins in the valence and conduction bands are oppositely polarized. Edge functionalization of armchair ribbons gives electronic states a few eV away from the Fermi level, and does not significantly affect their bandgap. N and B produce different effects, depending on the position of the substitutional site. In particular, edge substitutions at low density do not significantly alter the bandgap, while bulk substitution promotes the onset of semiconducting-metal transitions. Pyridine-like defects induce a semiconducting-metal transition.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/3ac5f905d8c60b3a473bc0d0fbdde7bd8bc1ea21

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. A. Naeemi
2. James D. Meindl
3. V. Singh
4. L. Zhai
5. G. Giavaras
6. Franco Nori
7. Y. Bliokh
8. Soumen Das

In Materials Chemistry

1. James D. Meindl
2. A. Naeemi
3. Daeha Joung
4. V. Singh
5. L. Zhai
6. G. Giavaras
7. Franco Nori
8. Y. Bliokh

Citations in the corpus

• Compact Physics-Based Circuit Models for Graphene Nanoribbon Interconnects (2009, background): “Methods like edge functionalization [ 35 ] must, hence, be adopted to shift the Fermi energy of all layers in GNR stacks.”
• Graphene based materials: Past, present and future (2011, background): “Doping and edge functionalization also change the band gap in nanoribbons [173].”