Phonon transport in large scale carbon-based disordered materials: Implementation of an efficient order-N and real-space Kubo methodology

Research output: Contribution to journalLetterContributedpeer-review

Contributors

  • Wu Li - , University of Chinese Academy of Sciences, TUD Dresden University of Technology (Author)
  • Haldun Sevincli - , TUD Dresden University of Technology (Author)
  • Gianaurelio Cuniberti - , Chair of Materials Science and Nanotechnology, Austrian Academy of Sciences, Leibniz Institute of Polymer Research Dresden (Author)
  • Stephan Roche - , TUD Dresden University of Technology, Barcelona Institute of Science and Technology (BIST), French Alternative Energies and Atomic Energy Commission (CEA) (Author)

Abstract

We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats efficiently the time-dependent propagation of phonon wave packets in real space, and this dynamics is related to the calculation of the thermal conductance. Without loss of generality, we validate the accuracy of the method by comparing the calculated phonon mean free paths in disordered carbon nanotubes (isotope impurities) with other approaches, and further illustrate its upscalability by exploring the thermal conductance features in large width edge-disordered graphene nanoribbons (up to similar to 20 nm), which is out of the reach of more conventional techniques. We show that edge disorder is the most important scattering mechanism for phonons in graphene nanoribbons with realistic sizes and thermal conductance can be reduced by a factor of similar to 10.

Details

Original languageEnglish
Article number041410(R)
Number of pages4
JournalPhysical Review B
Volume82
Issue number4
Publication statusPublished - 23 Jul 2010
Peer-reviewedYes

External IDs

WOS 000280231100004
Scopus 77956685934

Keywords

Keywords

  • Thermal-conductivity, Boron-nitride, Graphene, Nanotubes, Diffusion, Lattices