Low-frequency phonons of few-layer graphene within a tight-binding modelLow-frequency phonons of few-layer graphene within a tight-binding model
Faculty of Sciences. Chemistry
Structural chemistry group
2014Lancaster, Pa, 2014
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
90(2014):24, 7 p.
University of Antwerp
Few-layer graphene is a layered carbon material with covalent bonding in the layers and weak van der Waals interactions between the layers. The interlayer energy is more than two orders of magnitude smaller than the intralayer one, which hinders the description of the static and dynamic properties within electron band structure models. We overcome this difficulty by introducing two sets of matrix elements-one set for the covalent bonds in the graphene layers and another one for the van der Waals interactions between adjacent graphene layers in a tight-binding model of the band structure. Both sets of matrix elements are derived from an ab initio study on carbon dimers. The matrix elements are applied in the calculation of the phonon dispersion of graphite and few-layer graphene with AB and ABC layer stacking. The results for few-layer graphene with AB stacking agree well with the available experimental data, which justifies the application of the matrix elements to other layered carbon structures with van der Waals interactions such as few-layer graphene nanoribbons, multiwall carbon nanotubes, and carbon onions.