Anharmonic phonon lifetimes in graphene, graphite and carbon nanotubes

ORAL

Abstract

We present a density-functional study of anharmonic phonon lifetimes in low-dimensional graphitic structures. Phonon lifetimes are evaluated from the cubic terms in the interatomic potential, using density-functional perturbation theory and the 2n+1 theorem. We show that in graphene and graphite the phonon lifetimes of the $E_{2g}$ LO mode at {\bf $\Gamma$} and the ${A'}_1$ mode at {\bf K} due to phonon-phonon scattering are larger than those due to the electron-phonon interaction. We discuss the relevance of this finding for the transport properties and the implications for carbon nanotubes. We also present the results for the temperature-dependent frequency shift of the Raman G mode, in which third- and fourth-order anharmonic terms contribute equally.

Authors

  • Nicola Bonini

    • Massachusetts Institute of Technology
  • Nicola Marzari

    • Massachusetts Institute of Technology
    • MIT
    • Department of Materials Science and Engineering, MIT
    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, MIT, Cambridge, MA, USA
    • DMSE-MIT
  • Michele Lazzeri

    • IMPMC-Univ P et M Curie-Paris 6
  • Francesco Mauri

    • Institut de Mineralogie et Physique des Milieux Condenses, Paris, France