• 文献标题:   First-Principle-Based Phonon Transport Properties of Nanoscale Graphene Grain Boundaries
  • 文献类型:   Article
  • 作  者:   SANDONAS LM, SEVINCLI H, GUTIERREZ R, CUNIBERTI G
  • 作者关键词:   dftb calculation, grain boundarie, graphene, landauer theory, phonon transport
  • 出版物名称:   ADVANCED SCIENCE
  • ISSN:   2198-3844
  • 通讯作者地址:   Tech Univ Dresden
  • 被引频次:   9
  • DOI:   10.1002/advs.201700365
  • 出版年:   2018

▎ 摘  要

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.