Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7084
Title: First-principle-based phonon transport properties of nanoscale graphene grain boundaries
Authors: Sandonas, Leonardo Medrano
Sevinçli, Haldun
Gutierrez, Rafael
Cuniberti, Gianaurelio
Keywords: DFTB calculations
Grain boundaries
Graphene
Landauer theory
Transport properties
Issue Date: Feb-2018
Publisher: John Wiley and Sons Inc.
Source: Sandonas, L. M., Sevinçli, H., Gutierrez, R., and Cuniberti, G. (2018). First-Principle-Based phonon transport properties of nanoscale graphene grain boundaries. Advanced Science, 5(2). doi:10.1002/advs.201700365
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.
URI: https://doi.org/10.1002/advs.201700365
http://hdl.handle.net/11147/7084
ISSN: 2198-3844
2198-3844
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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