Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Zheyong Fan, Luiz Felipe C. Pereira, Petri Hirvonen, Mikko M. Ervasti, Ken R. Elder, Davide Donadio, Tapio Ala-Nissila, and Ari Harju
Phys. Rev. B 95, 144309 – Published 19 April 2017

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.

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  • Received 24 December 2016
  • Revised 10 March 2017

DOI:https://doi.org/10.1103/PhysRevB.95.144309

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Zheyong Fan1,*, Luiz Felipe C. Pereira2, Petri Hirvonen1, Mikko M. Ervasti1, Ken R. Elder3, Davide Donadio4, Tapio Ala-Nissila1,5,6, and Ari Harju1

  • 1COMP Centre of Excellence, Department of Applied Physics, Aalto University, Helsinki, FI-00076 Aalto, Espoo, Finland
  • 2Departamento de Física, Universidade Federal do Rio Grande do Norte, Natal, RN, 59078-900, Brazil
  • 3Department of Physics, Oakland University, Rochester, Michigan 48309, USA
  • 4Department of Chemistry, University of California at Davis, One Shields Avenue, Davis, California 95616, USA
  • 5Department of Physics, Brown University, Box 1843, Providence, Rhode Island 02912, USA
  • 6Department of Mathematical Sciences and Department of Physics, Loughborough University, Loughborough, Leicestershire LE11 3TU, United Kingdom

  • *brucenju@gmail.com

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Issue

Vol. 95, Iss. 14 — 1 April 2017

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