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Title: Hydrogen intercalation of single and multiple layer graphene synthesized on Si-terminated SiC(0001) surface

Ab initio density functional theory simulations were used to investigate the influence of hydrogen intercalation on the electronic properties of single and multiple graphene layers deposited on the SiC(0001) surface (Si-face). It is shown that single carbon layer, known as a buffer layer, covalently bound to the SiC substrate, is liberated after hydrogen intercalation, showing characteristic Dirac cones in the band structure. This is in agreement with the results of angle resolved photoelectron spectroscopy measurements of hydrogen intercalation of SiC-graphene samples. In contrast to that hydrogen intercalation has limited impact on the multiple sheet graphene, deposited on Si-terminated SiC surface. The covalently bound buffer layer is liberated attaining its graphene like structure and dispersion relation typical for multilayer graphene. Nevertheless, before and after intercalation, the four layer graphene preserved the following dispersion relations in the vicinity of K point: linear for (AAAA) stacking, direct parabolic for Bernal (ABAB) stacking and “wizard hat” parabolic for rhombohedral (ABCA) stacking.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawińskiego 5a, 02-106 Warsaw (Poland)
  2. (Poland)
Publication Date:
OSTI Identifier:
22314324
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CLATHRATES; CONES; COVALENCE; DENSITY FUNCTIONAL METHOD; DEPOSITS; DISPERSION RELATIONS; GRAPHENE; HYDROGEN; LAYERS; PHOTOELECTRON SPECTROSCOPY; SILICON CARBIDES; SIMULATION; SUBSTRATES; SURFACES; TRIGONAL LATTICES