Paper Title:
Density Functional Simulations of Physisorbed and Chemisorbed Single Graphene Layers on 4H-SiC (0001), (000-1) and 4H-SiC:H Surface
  Abstract

The nature of the interaction between the substrate and the graphene is critical in terms of impact upon the graphene electron dispersion relation, and in terms of charge transfer. We present here the results of density functional simulations of 4H-SiC–graphene heterostructures using large, periodic simulation supercells. We show that covalent bonding between the substrate and graphene leads both to changes in the electronic structure, and extensive charge transfer, but that the larger simulation system yields qualitatively different electronic structure to that from the more usual p3 × p3R30◦ cell.

  Info
Periodical
Materials Science Forum (Volumes 645-648)
Edited by
Anton J. Bauer, Peter Friedrichs, Michael Krieger, Gerhard Pensl, Roland Rupp and Thomas Seyller
Pages
619-622
DOI
10.4028/www.scientific.net/MSF.645-648.619
Citation
J. P. Goss, P. R. Briddon, N. G. Wright, A. B. Horsfall, "Density Functional Simulations of Physisorbed and Chemisorbed Single Graphene Layers on 4H-SiC (0001), (000-1) and 4H-SiC:H Surface", Materials Science Forum, Vols. 645-648, pp. 619-622, 2010
Online since
April 2010
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Price
$32.00
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