Physics – Condensed Matter – Materials Science
Scientific paper
2007-06-18
Phys. Rev. B 77, 073412 (2008)
Physics
Condensed Matter
Materials Science
5 pages, 4 figures
Scientific paper
10.1103/PhysRevB.77.073412
We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene lattice gets destroyed at the edges making the ground state of the zigzag GNRs a high spin state, whereas the ground state of the armchair GNRs remains a singlet. Our calculations of charge and spin densities suggest that, although the electron density prefers to accumulate on the edges, instead of spin polarization, the up and down spins prefer to mix throughout the GNR lattice. While the many body charge gap results in insulating behavior for both kinds of GNRs, the conduction upon application of electric field is still possible through the edge channels because of their high electron density. Analysis of optical states suggest differences in quantum efficiency of luminescence for zigzag and armchair GNRs, which can be probed by simple experiments.
Dutta Sudipta
Lakshmi Sankaran
Pati Swapan K.
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