Stacking and band structure of van der Waals bonded graphane multilayers
Journal article, 2011

We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer formation. The calculated binding separation (distance between center-of-mass planes) and binding energy are 4.5 -5.0 angstrom (4.5 - 4.8 angstrom) and 75 - 102 meV/cell (93 - 127 meV/cell) in the bilayer (bulk), depending on the choice of vdW-DF version. We obtain the corresponding band diagrams using calculations in the ordinary generalized gradient approximation for the geometries specified by our vdW-DF results, so probing the indirect effect of vdW forces on electron behavior. We find significant band-gap modifications by up to -1.2 eV (+ 4.0 eV) in various regions of the Brillouin zone, produced by the bilayer (bulk) formation.

graphene

generalized gradient approximation

Author

Jochen Rohrer

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 83 16

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Other Engineering and Technologies not elsewhere specified

Theoretical Chemistry

Condensed Matter Physics

Roots

Basic sciences

DOI

10.1103/PhysRevB.83.165423

More information

Created

10/8/2017