Lattice thermal conductivity of β12 and χ3 borophene

doi:10.1088/1674-1056/abbbe6

Abstract Borophene allotropes have many unique physical properties due to their polymorphism and similarity between boron and carbon. In this work, based on the density functional theory and phonon Boltzmann transport equation, we investigate the lattice thermal conductivity $\kappa $ of both β ₁₂ and χ₃ borophene. Interestingly, these two allotropes with similar lattice structures have completely different thermal transport properties. β₁₂ borophene has almost isotropic $\kappa $ around 90 W/(mK) at 300 K, while $\kappa $ of χ₃ borophene is much larger and highly anisotropic. The room temperature $\kappa $ of χ ₃ borophene along the armchair direction is 512 W/(mK), which is comparable to that of hexagonal boron nitride but much higher than most of the two-dimensional materials. The physical mechanisms responsible for such distinct thermal transport behavior are discussed based on the spectral phonon analysis. More interestingly, we uncover a unique one-dimensional transport feature of transverse acoustic phonon in χ₃ borophene along the armchair direction, which results in a boost of phonon relaxation time and thus leads to the significant anisotropy and ultrahigh thermal conductivity in χ₃ borophene. Our study suggests that χ ₃ borophene may have promising application in heat dissipation, and also provides novel insights for enhancing the thermal transport in two-dimensional systems.

Keywords: borophene thermal conductivity two-dimensional (2D) material density functional theory

Received: 26 June 2020
Revised: 13 September 2020
Accepted manuscript online: 28 September 2020

PACS:

65.80.-g

(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

Fund: Project supported in part by the National Key Research and Development Program of China (Grant No. 2016YFA0200901), the National Natural Science Foundation of China (Grant No. 11890703), the Science and Technology Commission of Shanghai Municipality, China (Grant Nos. 19ZR1478600 and 18JC1410900), the Fundamental Research Funds for the Central Universities, China (Grant No. 22120200069), and the Open Fund of Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion (Grant No. 2018TP1037_201901).

Corresponding Authors: ^†Corresponding author. E-mail: jie@tongji.edu.cn

Cite this article:

Jia He(何佳), Yulou Ouyang(欧阳宇楼), Cuiqian Yu(俞崔前), Pengfei Jiang(蒋鹏飞), Weijun Ren(任卫君), and Jie Chen(陈杰) Lattice thermal conductivity of β₁₂ and χ₃ borophene 2020 Chin. Phys. B 29 126503

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Lattice thermal conductivity of β₁₂ and χ₃ borophene