Thermodynamic equilibrium conditions of graphene films on SiC

Lydia Nemec; Volker Blum; Patrick Rinke; Matthias Scheffler

doi:10.1103/PhysRevLett.111.065502

Thermodynamic equilibrium conditions of graphene films on SiC

Materials Science 2014-11-21 v1

Authors: Lydia Nemec , Volker Blum , Patrick Rinke , Matthias Scheffler

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Abstract

First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range of experimentally controllable conditions, defining a path to the highest-quality graphene films. Our calculations are based on a van der Waals corrected density functional. The full, experimentally observed (6 sqrt(3)x 6 sqrt(3))-R30 supercells for zero- to trilayer graphene are essential to describe the correct interface geometries and the relative stability of surface phases and possible defects.

Keywords

graphene films SiC thermodynamic equilibrium first-principles calculations surface phase diagrams van der Waals corrected density functional epitaxial growth

Cite

@article{arxiv.1304.7640,
  title  = {Thermodynamic equilibrium conditions of graphene films on SiC},
  author = {Lydia Nemec and Volker Blum and Patrick Rinke and Matthias Scheffler},
  journal= {arXiv preprint arXiv:1304.7640},
  year   = {2014}
}

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