Thermodynamic equilibrium conditions of graphene films on SiC

Phys Rev Lett. 2013 Aug 9;111(6):065502. doi: 10.1103/PhysRevLett.111.065502. Epub 2013 Aug 6.

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 (6sqrt[3]×6sqrt[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.