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

Publikation: Beitrag in FachzeitschriftKurzartikel (Letter) / Leserbrief mit OriginaldatenBeigetragenBegutachtung

Beitragende

  • Wu Li - , University of Chinese Academy of Sciences, Technische Universität Dresden (Autor:in)
  • Haldun Sevincli - , Technische Universität Dresden (Autor:in)
  • Gianaurelio Cuniberti - , Professur für Materialwissenschaft und Nanotechnik, Österreichische Akademie der Wissenschaften, Leibniz-Institut für Polymerforschung Dresden (Autor:in)
  • Stephan Roche - , Technische Universität Dresden, Barcelona Institute of Science and Technology (BIST), Commissariat à l’énergie atomique et aux énergies alternatives (CEA) (Autor:in)

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

OriginalspracheEnglisch
Aufsatznummer041410(R)
Seitenumfang4
FachzeitschriftPhysical Review B
Jahrgang82
Ausgabenummer4
PublikationsstatusVeröffentlicht - 23 Juli 2010
Peer-Review-StatusJa

Externe IDs

WOS 000280231100004
Scopus 77956685934

Schlagworte

Schlagwörter

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