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Issue 23, 2018
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Phonon thermal transport in a class of graphene allotropes from first principles

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Abstract

Utilizing first principle calculations combined with the 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, a low lattice thermal conductivity κL of 21.11, 22.3, and 106.24 W m−1 K−1 is obtained in α, β and γ graphyne, respectively, which are much lower than that of graphene. We observe contributions from the phonon modes below the specified frequency and find that many optical phonon modes play critical roles in the phonon thermal transport. These optic modes participate in thermal transport, enhancing the phonon scattering process, thus leading to the low κL value. Our results provide insights into the thermal transport of graphyne, and forecast its potential applications for thermoelectric and thermal barrier coatings.

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

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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., 2018,20, 15980-15985
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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, 20, 15980
    DOI: 10.1039/C8CP00987B

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