Physics – Condensed Matter – Materials Science
Scientific paper
2010-10-14
Physics
Condensed Matter
Materials Science
11 pages, 7 figures, 2 tables, accepted for publication in Phys. Rev. B
Scientific paper
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 {\AA} (4.5-4.8 {\AA}) 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.
Hyldgaard Per
Rohrer Jochen
No associations
LandOfFree
Stacking and band structure of van der Waals bonded graphane multilayers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Stacking and band structure of van der Waals bonded graphane multilayers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Stacking and band structure of van der Waals bonded graphane multilayers will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-285894