First-principles study of thermal transport in nitrogenated holey graphene
First-principles study of thermal transport in nitrogenated holey graphene
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氮化多孔石墨烯热传输的第一性原理研究
DOI：
10.1088/1361-6528/28/4/045709
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发表时间：
2017-01
期刊：
影响因子：
3.5
通讯作者：
Jianxin Zhong
中科院分区：
文献类型：
--
作者：
Chao Tang;Xiaoliang Zhang;Ming Hu;Jianxin Zhong
氮化多孔石墨烯（NHG）是一种新型的二维石墨烯变体，具有较大的直接带隙。基于其独特的几何结构和新颖的性质，我们结合第一性原理计算和声子玻尔兹曼输运方程研究了该材料的声子输运性质。NHG在室温下的晶格热导率预计约为82.22 W mK−1，比石墨烯（约3500 W mK−1）低近两个数量级。偏离传统的理解，热输运通常主要是由声学声子模式为大多数悬浮的二维材料，无论是平面外的弯曲声学（ZA）和光学声子模式作出或多或少相等的贡献，和他们的组合异常主导的整体热输运在NHG。进一步分析了NHG中主要的三声子过程，并指出ZA / TA / LA + O ParticsO等声学声子模与光学声子模之间的散射是NHG中主要的声子过程通道。同时，计算了不同声子模的平均自由程分布，为NHG基器件的热管理提供了依据。我们的研究结果阐明了NHG与石墨烯的代表性情况相比的不寻常的热传输特性，并支持其在热管理领域的潜在应用。
Nitrogenated holey graphene (NHG), a new two-dimensional graphene variant with a large fundamental direct band gap, has recently been successfully synthesized via a simple wet-chemical reaction. Motivated by its unique geometry and novel properties, we investigated the phonon transport properties of the material by combining first-principle calculations and the phonon Boltzmann transport equation. The lattice thermal conductivity of NHG at room temperature is predicted to be about 82.22 W mK−1, which is almost two orders of magnitude lower than that of graphene (about 3500 W mK−1). Deviating from the traditional understanding that thermal transport is usually largely contributed by the acoustic phonon modes for most suspended 2D materials, both out-of-plane flexural acoustic (ZA) and optical phonon modes make a more or less equal contribution, and their combination abnormally dominates the overall thermal transport in NHG. The major three-phonon process in NHG is further analyzed and the scattering between the acoustic and optical phonon modes like ZA / TA / LA + O ↔ O is the main phonon process channel. Meanwhile, the mean free path distribution of different phonon modes is calculated for the purpose of the thermal management of NHG-based devices. Our results elucidate the unusual thermal transport properties of NHG as compared with the representative case of graphene, and underpin its potential application for use by the thermal management community.
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