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Journal Article

Thermodynamic equilibrium conditions of graphene films on SiC

MPS-Authors
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Nemec,  Lydia
Theory, Fritz Haber Institute, Max Planck Society;

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Blum,  Volker
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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PhysRevLett.111.065502.pdf
(Publisher version), 571KB

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Citation

Nemec, L., Blum, V., Rinke, P., & Scheffler, M. (2013). Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters, 111(6): 065502. doi:10.1103/PhysRevLett.111.065502.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-45FB-F
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.