The intrinsic thermal transport properties of the biphenylene network and the influence of hydrogenation: a first-principles study
The intrinsic thermal transport properties of the biphenylene network and the influence of hydrogenation: a first-principles study
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联苯网络的固有热传输特性和氢化的影响：第一性原理研究
DOI：
10.1039/d1tc04154a
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发表时间：
2021
影响因子：
6.4
通讯作者：
Zhong, Jianxin
中科院分区：
文献类型：
--
作者：
Zhang, Pei;Ouyang, Tao;Tang, Chao;He, Chaoyu;Li, Jin;Zhang, Chunxiao;Hu, Ming;Zhong, Jianxin
利用第一性原理计算与声子玻尔兹曼输运理论相结合，直到四阶非谐性，我们系统地研究了联苯网络的热输运性质[BPN，最近由Fan等人实验合成，Science，2021，372，852-856]和氢化BPN（HBPN）。计算结果表明，四声子散射对BPN的晶格热导率（κ）有显著影响.在室温下，考虑四声子散射后，BPN的κ沿x（y）方向从582.32（1257.07）W m− 1 K − 1降低到沿着309.56（539.88）W m−1 K−1.此外，我们的研究结果还表明，氢化也可以大大抑制BPN的热输运，其中在300 K时，HBPN沿着x（y）方向的κ仅为原始BPN的16.62%（10.14%）。HBPN的κ值明显降低的机制是声子散射速率的增加和群速度的降低，而散射相空间的增加和C-C键的削弱进一步揭示了这一机制.本文的结果揭示了BPN和HBPN的本征热输运特征，有助于我们理解声子输运过程，并为它们在热领域的未来发展铺平了道路。
Utilizing first-principles calculations combined with phonon Boltzmann transport theory up to fourth-order anharmonicity, we systematically investigate the thermal transport properties of the biphenylene network [BPN, recently synthesized experimentally by Fan et al., Science, 2021, 372, 852–856] and hydrogenated BPN (HBPN). The calculations show that four-phonon scattering significantly affects the lattice thermal conductivity (κ) of BPN. At room temperature, the κ of BPN is reduced from 582.32 (1257.07) W m−1 K−1 to 309.56 (539.88) W m−1 K−1 along the x (y) direction after considering the four-phonon scattering. Moreover, our results demonstrate that the thermal transport in BPN could also be greatly suppressed by hydrogenation, where the κ of HBPN along the x (y) direction is merely 16.62% (10.14%) of that of pristine BPN at 300 K. The mechanism causing such an obvious decrease of κ of HBPN is identified to be due to the enhanced phonon scattering rate and reduced group velocity, which is further revealed by the increased scattering phase space and weakened C–C bond. The results presented in this work shed light on the intrinsic thermal transport features of BPN and HBPN, which will help us to understand the phonon transport processes and pave the way for their future developments in the thermal field.