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Title: Thermal conductivity decomposition in two-dimensional materials: Application to graphene
Authors: Fan, Zheyong
Pereira, Luiz F.
Hirvonen, Petri
Ervasti, Mikko M.
Elder, Ken R.
Donadio, Davide
Ala-Nissila, Tapio
Harju, Ari
Issue Date: 2017
Publisher: © American Physical Society
Citation: FAN, Z. ... et al, 2017. Thermal conductivity decomposition in two-dimensional materials: Application to graphene. Physical Review B - Condensed Matter and Materials Physics, 95 (14), 144309.
Abstract: Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional formalisms treat the phonon dynamics isotropically. Here, we decompose the microscopic heat current in atomistic simulations into in-plane and out-of-plane components, corresponding to in-plane and out-of-plane phonon dynamics, respectively. This decomposition allows for direct computation of the corresponding thermal conductivity components in two-dimensional materials. We apply this decomposition to study heat transport in suspended graphene, using both equilibrium and nonequilibrium molecular dynamics simulations. We show that the flexural component is responsible for about two-thirds of the total thermal conductivity in unstrained graphene, and the acoustic flexural component is responsible for the logarithmic divergence of the conductivity when a sufficiently large tensile strain is applied.
Description: This paper was accepted for publication in the journal Physical Review B - Condensed Matter and Materials Physics and is available at http://dx.doi.org/10.1103/PhysRevB.95.144309.
Sponsor: This research has been supported by the Academy of Finland through its Centres of Excellence Program (Project No. 251748). We acknowledge the computational resources provided by the Aalto Science-IT project and Finland’s IT Center for Science (CSC). Z.F. acknowledges the support of the National Natural Science Foundation of China (Grant No. 11404033). L.F.C.P. acknowledges financial support from the Brazilian government agency CAPES for project “Physical properties of nanostructured materials” (Grant No. 3195/2014) via its Science Without Borders program. P.H. acknowledges financial support from the Foundation for Aalto University Science and Technology. K.R.E. acknowledges financial support from the National Science Foundation under Grant No. DMR-1506634.
Version: Published
DOI: 10.1103/PhysRevB.95.144309
URI: https://dspace.lboro.ac.uk/2134/25719
Publisher Link: http://dx.doi.org/10.1103/PhysRevB.95.144309
ISSN: 1098-0121
Appears in Collections:Published Articles (Maths)

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