Phonons of graphene on metallic and semiconductor surfaces, an ab-inito approach
Molina-Sanchez, Alejandro[University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Wirtz, Ludger[University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
from 31-03-2014 to 04-04-2014
Deutsche Physikalische Gesellschaft
[en] graphene ; phonons
[en] The interaction of graphene with substrates can alter its electronic and vibrational properties and is relevant for the practical use of graphene. In this work, we describe the graphene-substrate interaction through the theoretical study of the vibrational properties. We focus on three paradigmatic cases where the interaction strength changes gradually: graphene@BN, graphene@Ir(111), and graphene@SiC (i.e., the buffer layer). We use ab-initio methods to obtain the phonon modes, the density of states, and the strength of the electron-phonon coupling. When we deal with large supercells, we use an unfolding scheme to visualize the phonon bands in the primitive unit cell. Thus, we can distinguish clearly the changes in the phonon dispersion of perturbed-graphene with respect to the one of pristine graphene. Graphene on boron nitride exhibits a weak interaction but a non-negligible shift of the 2D Raman band. We explain this observation as due to a weakening of the electron-phonon interaction via screening of electron-electron correlation by the dielectric substrate. Graphene on iridium, also displays weak interaction but the underlying material is a metal. This leads to an even more pronounced screening of the electron-electron interaction in graphene. In the last case, we study the buffer layer of graphene on silicon carbide. The hybridization of graphene with silicon carbide changes the electronic structure of graphene and the phonon bands.