Phonon hydrodynamics in two-dimensional materials

Andrea Cepellotti, Giorgia Fugallo, Lorenzo Paulatto, Michele Lazzeri, Francesco Mauri () and Nicola Marzari ()
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Andrea Cepellotti: Theory and Simulations of Materials (THEOS), École Polytechnique Fédérale de Lausanne
Giorgia Fugallo: Theory and Simulations of Materials (THEOS), École Polytechnique Fédérale de Lausanne
Lorenzo Paulatto: Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités, UPMC University Paris 06, UMR CNRS 7590, Muséum National d'Histoire Naturelle, IRD UMR 206
Michele Lazzeri: Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités, UPMC University Paris 06, UMR CNRS 7590, Muséum National d'Histoire Naturelle, IRD UMR 206
Francesco Mauri: Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités, UPMC University Paris 06, UMR CNRS 7590, Muséum National d'Histoire Naturelle, IRD UMR 206
Nicola Marzari: Theory and Simulations of Materials (THEOS), École Polytechnique Fédérale de Lausanne

Nature Communications, 2015, vol. 6, issue 1, 1-7

Abstract: Abstract The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene and related materials. Here, we use density-functional perturbation theory and an exact, variational solution of the Boltzmann transport equation to study fully from first-principles phonon transport and heat conductivity in graphene, boron nitride, molybdenum disulphide and the functionalized derivatives graphane and fluorographene. In all these materials, and at variance with typical three-dimensional solids, normal processes keep dominating over Umklapp scattering well-above cryogenic conditions, extending to room temperature and more. As a result, novel regimes emerge, with Poiseuille and Ziman hydrodynamics, hitherto typically confined to ultra-low temperatures, characterizing transport at ordinary conditions. Most remarkably, several of these two-dimensional materials admit wave-like heat diffusion, with second sound present at room temperature and above in graphene, boron nitride and graphane.

Date: 2015
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DOI: 10.1038/ncomms7400

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