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

Sandonas LM, Sevincli H, Gutierrez R, Cuniberti G (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Advanced Science Wiley Open Access

Book Volume: 5

Article Number: 1700365

Journal Issue: 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.

Involved external institutions

Technische Universität Dresden DE Germany (DE) Izmir Institute of Technology (IZTECH) TR Turkey (TR)

How to cite

APA:

Sandonas, L.M., Sevincli, H., Gutierrez, R., & Cuniberti, G. (2018). First-Principle-Based Phonon Transport Properties of Nanoscale Graphene Grain Boundaries. Advanced Science, 5(2). https://doi.org/10.1002/advs.201700365

MLA:

Sandonas, Leonardo Medrano, et al. "First-Principle-Based Phonon Transport Properties of Nanoscale Graphene Grain Boundaries." Advanced Science 5.2 (2018).

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