Stacking and band structure of van der Waals bonded graphane multilayers
Preprint, 2010

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 corresponding electronic band structure. The calculated binding separation (distance between center-of-mass planes) and binding energy are 4.5-5.0 Å (4.5-4.8 Å) 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 ordinary GGA calculations for the geometries specified by our vdW-DF results. 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. The possibility of such large modifications signals a potential of vdW-induced band-gap engineering in other materials

band structure

density functional theory

graphene

van der Waals

Graphane

Författare

Jochen Rohrer

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Ämneskategorier

Annan fysik

Den kondenserade materiens fysik