Stacking and band structure of van der Waals bonded graphane multilayers
Artikel i vetenskaplig tidskrift, 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.


generalized gradient approximation


Jochen Rohrer

Chalmers, Teknisk fysik, Elektronikmaterial och system

Per Hyldgaard

Chalmers, Teknisk fysik, Elektronikmaterial och system

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 83 16


Nanovetenskap och nanoteknik



Övrig annan teknik

Teoretisk kemi

Den kondenserade materiens fysik


Grundläggande vetenskaper