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.
Highlights
Curved) grain boundaries (GBs) is investigated under the influence of struchoneycomb lattice, has undoubtedly been tural and dynamical disorder
Phonon scattering for a class of grain boundaries, tilt boundaries, has been addressed using nonequilibrium molecular dynamics (MD)[14,15,16] and nonequilibrium Green’s functions.[17,18,19,20]
Cuniberti Dresden Center for Computational Materials Science (DCMS) TU Dresden 01062 Dresden, Germany this work, our aim is to address the effects of integrity and the geometry of the GB on phonon transport properties
Summary
Curved) grain boundaries (GBs) is investigated under the influence of struchoneycomb lattice, has undoubtedly been tural and dynamical disorder. G. Cuniberti Dresden Center for Computational Materials Science (DCMS) TU Dresden 01062 Dresden, Germany this work, our aim is to address the effects of integrity (structure and dynamics) and the geometry (linear and curved,[6] see Figure 1) of the GB on phonon transport properties.
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