Graphene: Displacement of atoms out of the 2D Plane

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SUMMARY

The discussion centers on the z-component of basis vectors in graphene, highlighting that some atoms may slightly displace above the 2D plane. While most literature references the ideal 2D lattice of graphene, the band gap at the K and K' points is affected by this buckling. A key reference provided is from the Physical Review B journal, which discusses the band gap in silicene, a silicon analog of graphene, emphasizing that the qualitative properties remain similar despite quantitative differences.

PREREQUISITES
  • Understanding of graphene's crystal structure and properties
  • Familiarity with band gap concepts in solid-state physics
  • Knowledge of the K and K' points in the Brillouin zone
  • Basic comprehension of silicene and its comparison to graphene
NEXT STEPS
  • Research the effects of atomic displacement on electronic properties in graphene
  • Study the band gap variations in silicene and graphene using density functional theory (DFT)
  • Explore the implications of spin-orbit coupling in 2D materials
  • Investigate the role of lattice buckling in the electronic structure of 2D materials
USEFUL FOR

Researchers in materials science, physicists studying 2D materials, and engineers working on applications involving graphene and silicene.

Abelrevenge
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Hello-

I am trying to find a reference describing the z(or c) component of the basis vectors for graphene. I seem to recall that there is a slight bend such that half of the atoms lie slightly above the plane. However, every paper I have found references the perfect 2D lattice of Graphene.

Any help would be much appreciated.
 
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What property is it that you're trying to study? One example is the band gap at the ##\textbf{K}## and ##\textbf{K}^\prime## points. I can think of one reference where the gap at these points this discussed as a function of buckling of the honeycomb lattice. That reference is:

http://prb.aps.org/abstract/PRB/v84/i19/e195430

However, this is discussed in the context of silicene, which is basically graphene but carbon replaced by silicon. There are only quantitative differences between graphene and silicene such as lattice constant, Fermi velocity, spin-orbit coupling strength etc. But qualitatively the properties of these materials are similar to graphene. You can see the gap as a function of buckling in figure 3 of the above reference.
 

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