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Phonon thermal transport in a class of graphene allotropes from first principles

Abstract

Utilizing the first principle calculations combined with phonon Boltzman transport equation (PBTE), we systematically investigate the phonon thermal transport properties of α,β, and γ graphyne, a class of graphene allotropes. Strikingly, at room temperature, the low lattice thermal conductivities κ of 21.11, 22.3, 106.24 W/mK are obtained in α,β, and γ graphyne, respectively, which are much lower than that of graphene. We observe the contributions from the phonon modes below the specified frequency, and find that many optical phonon modes play critical roles on the phonon thermal transport. These optic modes participate in thermal transport, enhancing the phonon scattering process, thus leading to the low κ. Our results provide insight into the thermal transport of graphyne, meanwhile, forecast its potential applications for thermoelectric and thermal barrier coating

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Publication details

The article was received on 11 Feb 2018, accepted on 14 May 2018 and first published on 15 May 2018


Article type: Paper
DOI: 10.1039/C8CP00987B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Phonon thermal transport in a class of graphene allotropes from first principles

    X. Yang, Z. Dai, Y. Zhao and S. Meng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00987B

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