Edge saturation effects on the magnetism and band gaps in multilayer graphene ribbons and flakes

Bhagawan Sahu, Hongki Min, and Sanjay K. Banerjee
Phys. Rev. B 84, 075481 – Published 16 August 2011

Abstract

Using a density functional theory based electronic structure method and semilocal density approximation, we study the interplay of geometric confinement, magnetism, and external electric fields on the electronic structure and the resulting band gaps of multilayer graphene ribbons, the edges of which are saturated with molecular hydrogen (H2) or hydroxyl (OH) groups. We discuss the similarities and differences of computed features in comparison with the atomic hydrogen (or H-) saturated ribbons and flakes. For H2 edge saturation, we find shifted labeling of three armchair ribbon classes and magnetic to nonmagnetic transition in narrow zigzag ribbons, the critical width of which changes with the number of layers. Other computed characteristics, such as the existence of a critical gap and external electric field behavior, layer-dependent electronic structure, stacking-dependent band-gap induction, and the length confinement effects remain qualitatively the same with those of H-saturated ribbons.

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  • Received 21 April 2011

DOI:https://doi.org/10.1103/PhysRevB.84.075481

©2011 American Physical Society

Authors & Affiliations

Bhagawan Sahu1,*, Hongki Min2, and Sanjay K. Banerjee1

  • 1Microelectronics Research Center, The University of Texas at Austin, Austin, Texas 78758, USA
  • 2Department of Physics, University of Maryland, College Park, Maryland 20742, USA

  • *brsahu@physics.utexas.edu

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Vol. 84, Iss. 7 — 15 August 2011

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