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Energy gaps in zero-dimensional graphene nanoribbons Philip Shemella,a
 

Summary: Energy gaps in zero-dimensional graphene nanoribbons
Philip Shemella,a
Yiming Zhang, and Mitch Mailman
Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street,
Troy, New York 12180
Pulickel M. Ajayan
Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy,
New York 12180
Saroj K. Nayak
Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street,
Troy, New York 12180
Received 29 May 2007; accepted 28 June 2007; published online 25 July 2007
The finite size effects on the electronic structure of graphene ribbons are studied using first
principles density functional techniques. The energy gap difference between highest occupied
molecular orbital HOMO and lowest unoccupied molecular orbital LUMO dependence for finite
width and length is computed for both armchair and zigzag ribbons and compared to their
one-dimensional infinite length cases. The results suggest, in addition to quantum confinement
along the width of the ribbon, an additional finite size effect emerges along the length of ribbons
only for metallic armchair ribbons. The origin of additional quantum confinement in these structures
is analyzed based on the energy states near the Fermi energy: both HOMO and LUMO energy levels

  

Source: Ajayan, Pulickel M. - Department of Mechanical Engineering and Materials Science, Rice University

 

Collections: Materials Science