Theory of nitrogen doping of carbon nanoribbons: Edge effects
Abstract
Nitrogen doping of a carbon nanoribbon is profoundly affected by its one-dimensional character, symmetry, and interaction with edge states. Using state-of-the-art ab initiocalculations, including hybrid exact-exchange density functional theory, we find that, for N-doped zigzag ribbons, the electronic properties are strongly dependent upon sublattice effects due to the non-equivalence of the two sublattices. For armchair ribbons, N-doping effects are different depending upon the ribbon family: for families 2 and 0, the N-induced levels are in the conduction band, while for family 1 the N levels are in the gap. In zigzag nanoribbons, nitrogen close to the edge is a deep center, while in armchair nanoribbons its behavior is close to an effective-mass-like donor with the ionization energy dependent on the value of the band gap. In chiral nanoribbons, we find strong dependence of the impurity level and formation energy upon the edge position of the dopant, while such site-specificity is not manifested in the magnitude of the magnetization.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 05, 2012
- Source ID
- 10.1063/1.3673441
Entities
People
- J. Bernholc
- Jie Jiang
- Joseph Turnbull
- Piotr Boguslawski
- Wenchang Lu
Organizations
- Institute of Physics
- Kazimierz Wielki University in Bydgoszcz
- North Carolina State University
- Oak Ridge National Laboratory
- Office of Naval Research
- United States Department of Energy