Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces

Selective Si Desorption from Step Edges

Fumihiro Imoto, Jun Ichi Iwata, Mauro Boero, Atsushi Oshiyama

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Simulations within the density functional theory framework clarify the microscopic mechanism responsible for the initial stage of graphene formation on the SiC(0001) surface. Favorable reaction pathways for the desorption of either Si or C atoms from the stepped surface have been found by determining the desorption and the subsequent migration pathways, quantified in terms of the corresponding energy barriers for the first time. We find that the energy barrier for the desorption of an Si atom at the step edge and the subsequent migration toward stable terrace sites is lower than that of a C atom by 0.75 eV, indicative of the selective desorption of Si from the SiC surface. We also find that the subsequent Si desorption is an exothermic reaction. This exothermicity comes from the energy gain due to the bond formation of C atoms being left near the step edges. This is likely to be a seed of graphene flakes.

Original languageEnglish
Pages (from-to)5041-5049
Number of pages9
JournalJournal of Physical Chemistry C
Volume121
Issue number9
DOIs
Publication statusPublished - 2017 Mar 9
Externally publishedYes

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selective surfaces
Graphite
Graphene
Desorption
graphene
desorption
Atoms
Energy barriers
atoms
Exothermic reactions
exothermic reactions
flakes
Density functional theory
Seed
energy
seeds
density functional theory
simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces : Selective Si Desorption from Step Edges. / Imoto, Fumihiro; Iwata, Jun Ichi; Boero, Mauro; Oshiyama, Atsushi.

In: Journal of Physical Chemistry C, Vol. 121, No. 9, 09.03.2017, p. 5041-5049.

Research output: Contribution to journalArticle

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