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Atomic and Electronic Structure of Multilayer Graphene on a Monolayer Hexagonal Boron Nitride

Published online by Cambridge University Press:  04 June 2013

Celal Yelgel  and
Gyaneshwar P. Srivastava
Celal Yelgel
Affiliation:
School of Physics, University of Exeter, Stocker Road, Exeter, EX4 4QL, U.K.
Gyaneshwar P. Srivastava
Affiliation:
School of Physics, University of Exeter, Stocker Road, Exeter, EX4 4QL, U.K.
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Abstract

The atomic and electronic structures of multilayer graphene on a monolayer boron nitride (MLBN) have been investigated by using the pseudopotential method and the local density approximation (LDA) of the density functional theory (DFT). We show that the LDA energy band gap can be tuned in the range 41-278 meV for a multilayer graphene by using MLBN as a substrate. The dispersion of the π/π* bands slightly away from the K point is linear with the electron speed of 0.9×106 and 0.93×106 for graphene (MLG)/MLBN and ABA trilayer graphene (TLG)/MLBN systems, respectively. This behaviour becomes quadratic with a relative effective mass of 0.0021 for the bilayer graphene (BLG)/MLBN system. The calculated binding energies are in the range of 10-43 meV per C atom.

Keywords

electronic structureCnitride
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1549: Symposium O – Carbon Functional Nanomaterials, Graphene and Related 2D-Layered Systems , 2013 , pp. 65 - 70
Copyright
Copyright © Materials Research Society 2013 

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