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

Physical Chemistry Chemical Physics : PCCP
Xiuxian YangSheng Meng

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.

References

Apr 1, 1996·Physical Review. B, Condensed Matter·M Omini, A Sparavigna
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 23, 2004·Science·K S NovoselovA A Firsov
Nov 11, 2005·Nature·K S NovoselovA A Firsov
Aug 16, 2006·Physical Review Letters·S V MorozovA K Geim
Mar 3, 2007·Nature Materials·A K Geim, K S Novoselov
May 16, 2007·Physical Review Letters·Dmitry A AbaninLeonid S Levitov
Sep 18, 2007·Science·F MiaoC N Lau
Feb 21, 2008·Nano Letters·Alexander A BalandinChun Ning Lau
Mar 11, 2010·Advanced Materials·François Diederich, Milan Kivala
May 6, 2010·Chemical Communications : Chem Comm·Guoxing LiDaoben Zhu
Jun 8, 2013·The Journal of Chemical Physics·Xiao-Ming WangShu-Shen Lu
Jul 4, 2013·Chemistry : a European Journal·Kazukuni TaharaYoshito Tobe
Feb 18, 2015·Scientific Reports·Ankit Jain, Alan J H McGaughey
Aug 13, 2015·Physical Chemistry Chemical Physics : PCCP·Xiaojian TanHaochuan Jiang
Dec 16, 2016·The Journal of Organic Chemistry·Chongwei ZhuRemi Chauvin

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Citations

Nov 15, 2018·Physical Chemistry Chemical Physics : PCCP·Zhequan Yan, Satish Kumar
Apr 3, 2020·Reports on Progress in Physics·Arka Bandyopadhyay, Jana Debnarayan

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Software Mentioned

PHONOPY
py
SHENGBTE
Vienna ab initio simulation package ( VASP )
VASP

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