A C20 fullerene-based sheet with ultrahigh thermal conductivity†,Nanoscale

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A C20 fullerene-based sheet with ultrahigh thermal conductivity†
Nanoscale ( IF 5.8 ) Pub Date : 2018-02-20 00:00:00 , DOI: 10.1039/c8nr00110c
Yupeng Shen _{1,

2,

3,

4,

5} , Fancy Qian Wang _{1,

2,

3,

4,

5} , Jie Liu _{1,

2,

3,

4,

5} , Yaguang Guo _{1,

2,

3,

4,

5} , Xiaoyin Li _{1,

2,

3,

4,

5} , Guangzhao Qin _{6,

7,

8,

9,

10} , Ming Hu _{6,

7,

8,

9,

10} , Qian Wang _{1,

2,

3,

4,

5}

Affiliation

A new two-dimensional (2D) carbon allotrope, Hexa-C₂₀, composed of C₂₀ fullerene is proposed. State-of-the-art first principles calculations combined with solving the linearized phonon Boltzmann transport equation confirm that the new carbon structure is not only dynamically and thermally stable, but also can withstand temperatures as high as 1500 K. Hexa-C₂₀ possesses a quasi-direct band gap of 3.28 eV, close to that of bulk ZnO and GaN. The intrinsic lattice thermal conductivity κ_lat of Hexa-C₂₀ is 1132 W m⁻¹ K⁻¹ at room temperature, which is much larger than those of most carbon materials such as graphyne (82.3 W m⁻¹ K⁻¹) and penta-graphene (533 W m⁻¹ K⁻¹). Further analysis of its phonons uncovers that the main contribution to κ_lat is from the three-phonon scattering, while the three acoustic branches are the main heat carriers, and strongly coupled with optical phonon branches via an absorption process. The ultrahigh lattice thermal conductivity and an intrinsic wide band gap make the Hexa-C₂₀ sheet attractive for potential thermal management applications.

中文翻译：

具有超高导热性的 AC ₂₀富勒烯基板材†

提出了一种新的二维（2D）碳同素异形体Hexa-C ₂₀，它由C ₂₀富勒烯组成。最先进的第一原理计算与线性化声子玻耳兹曼输运方程的求解相结合，证实了新的碳结构不仅动态且热稳定，而且可以承受高达1500 K的温度。Hexa-C ₂₀具有一个准直接带隙为3.28 eV，接近整体ZnO和GaN的带隙。本征晶格热导率κ _LAT六-C的₂₀是1132脉冲W M ^-1 ķ ^-1在室温下，这是比大多数碳材料如graphyne的大得多（82.3脉冲W M ^-1K ^-1）和五石墨烯（533 W m ^-1 K ^-1）。其声子揭示的主要贡献的进一步分析κ _LAT是从三声子散射，而三个声分支是主要的热载流子，强耦合光学声子分支经由吸收工艺。超高的晶格热导率和固有的宽带隙使Hexa-C ₂₀薄板对潜在的热管理应用具有吸引力。

更新日期：2018-02-20

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