First-Principle-Based Phonon Transport Properties of Nanoscale Graphene Grain Boundaries

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

The integrity of phonon transport properties of large graphene (linear and curved) grain boundaries (GBs) is investigated under the influence of structural and dynamical disorder. To do this, density functional tight-binding (DFTB) method is combined with atomistic Green's function technique. The results show that curved GBs have lower thermal conductance than linear GBs. Its magnitude depends on the length of the curvature and out-of-plane structural distortions at the boundary, having stronger influence the latter one. Moreover, it is found that by increasing the defects at the boundary, the transport properties can strongly be reduced in comparison to the effect produced by heating up the boundary region. This is due to the large reduction of the phonon transmission for in-plane and out-of-plane vibrational modes after increasing the structural disorder in the GBs.

Details

Original languageEnglish
Article number1700365
JournalAdvanced Science
Volume5
Issue number2
Publication statusPublished - Feb 2018
Peer-reviewedYes

External IDs

PubMedCentral PMC5827104
Scopus 85040521258
ORCID /0000-0001-8121-8041/work/142240881
ORCID /0000-0002-7673-3142/work/181861233

Keywords

Keywords

  • DFTB calculations, grain boundaries, graphene, Landauer theory, phonon transport