论文标题
单层准甲状腺富勒烯的各向异性和高热电导率：针对较大相富勒烯的比较研究
Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene
论文作者
论文摘要
最近制造并证明了一种新型的二维（2D）C $ _ {60} $的晶体，称为Quasi-Hexagonal-phase Fullerene（QHPF），并证明是2D电子设备的有前途的候选者[Hou等。自然606，507-510（2022）]。我们构建了一种准确且可转移的机器学习潜力，以研究该材料的热传输和相关特性，并与面部中心的立方体散装富勒烯（BPF）进行了比较。使用均质分子动力学和相关光谱分解方法，我们表明QHPF中的热导率是各向异性的，在300 K处的137（7）w/mk在300 k的方向上平行于与环节键合的方向和102（3）w/mk的perpenticular perpendicular plannicular方向。相比之下，BPF中的热导率是各向同性的，仅为0.45（5）w/mk。我们表明，与BPF相比，QHPF中的分子间共价键在增强QHPF的热导率方面起着至关重要的作用。这项工作中特征的热传输特性将有助于将QHPF用作新颖的2D电子设备。
Recently a novel two-dimensional (2D) C$_{60}$ based crystal called quasi-hexagonal-phase fullerene (QHPF) has been fabricated and demonstrated to be a promising candidate for 2D electronic devices [Hou et al. Nature 606, 507-510 (2022)]. We construct an accurate and transferable machine-learned potential to study heat transport and related properties of this material, with a comparison to the face-centered-cubic bulk-phase fullerene (BPF). Using the homogeneous nonequilibrium molecular dynamics and the related spectral decomposition methods, we show that the thermal conductivity in QHPF is anisotropic, which is 137(7) W/mK at 300 K in the direction parallel to the cycloaddition bonds and 102(3) W/mK in the perpendicular in-plane direction. By contrast, the thermal conductivity in BPF is isotropic and is only 0.45(5) W/mK. We show that the inter-molecular covalent bonding in QHPF plays a crucial role in enhancing the thermal conductivity in QHPF as compared to that in BPF. The heat transport properties as characterized in this work will be useful for the application of QHPF as novel 2D electronic devices.
