First principles investigation of high thermal conductivity in hexagonal germanium carbide(2H-GeC)
First principles investigation of high thermal conductivity in hexagonal germanium carbide(2H-GeC)
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DOI：
10.1016/j.cartre.2021.100113
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发表时间：
2021-10-01
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影响因子：
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通讯作者：
Garg, Jivtesh
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文献类型：
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作者：
Muthaiah, Rajmohan;Garg, Jivtesh
设计和寻找块体和纳米级的高导热性材料对于电子冷却具有很高的要求。在这项工作中，我们研究了2 H-GeC（2 H-GeC）的热导率使用第一性原理计算。在300 K时，我们报道了纯2 H-GeC沿着a轴和c轴分别为1350 Wm（-1）K（-1）和1050 Wm（-1）K（-1）的高热导率。这些值比2 H-碳化硅的热导率高130%，比立方晶系锗碳化物（c-GeC）低20%。我们分析了声子群速度、声子散射率以及声学声子和光学声子的模式贡献。我们还研究了纳米结构的2 H-GeC的导热性，用于纳米电子学中的散热。在室温下，2 H-GeC的热导率与65 Wm（-1）相似，在100 nm的纳米尺度（L）下，K（-1）等于c-GeC。这一结果表明，2 H-GeC将是一种很有前途的材料，在微/纳米电子热管理应用。(c)2021作者由Elsevier Ltd.发布。这是CC BY许可下的开放获取文章（http：//creativecommons.org/licenses/by/4.0/）
Designing and searching for a high thermal conductivity material in both bulk and nanoscale is highly demanding for electronics cooling. In this work, we studied the thermal conductivity of 2H-Germanium Carbide(2H-GeC) using first principles calculations. At 300 K, we are reporting a high thermal conductivity of 1350 Wm(-1)K(-1) and 1050 Wm(-1)K(-1) along a-axis and c-axis respectively for pure 2H-GeC. These values are 130% higher than the thermal conductivity of 2H-silicon carbide and 20% lower than cubic germanium carbide(c-GeC). We analyzed the phonon group velocities, phonon scattering rates and mode contribution from acoustic and optical phonons. We also studied the thermal conductivity of nanostructured 2H-GeC for heat dissipation in nanoelectronics. At room temperature, thermal conductivity of 2H-GeC is similar to 65 Wm(-1)K(-1) at nanometer length scales(L) of 100 nm is equal to that of the c-GeC. This result suggests that, 2H-GeC will be a promising material for thermal management applications in micro/nano electronics. (c) 2021 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)