Ultra high stiffness and thermal conductivity of graphene like C3N
Ultra high stiffness and thermal conductivity of graphene like C3N
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DOI：
10.1016/j.carbon.2017.03.029
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发表时间：
2017-07-01
期刊：
影响因子：
10.9
通讯作者：
Mortazavi, Bohayra
中科院分区：
文献类型：
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作者：
Mortazavi, Bohayra
最近，合成了具有C3N化学计量的单晶氮化碳二维材料。在这项研究中，我们探索了沿原始、独立式和单层 C3N 的机械响应和热传输。为此，我们进行了广泛的第一原理密度泛函理论（DFT）计算以及分子动力学（MD）模拟。 DFT 结果表明，C3N 纳米膜可以产生 341 GPa nm 的极高弹性模量和 35 GPa nm 的拉伸强度，非常接近无缺陷石墨烯。在低温下进行的经典MD模拟，准确预测了2D C3N的弹性模量，与第一性原理估计的差异小于3%。通过DFT和MD模拟研究了C3N纳米片的变形过程。从头算分子动力学模拟表明，单层 C3N 可以承受 4000 K 等高温。值得注意的是，独立式 C3N 的声子热导率预计高达 815 +/- 20 W/mK。我们的原子建模结果揭示了 C3N 纳米膜的超高刚度和导热性，因此建议它们作为新应用的有希望的候选者，例如纳米电子学中的热管理或同时增强聚合物材料的热性能和机械性能。 (C) 2017 Elsevier Ltd. 保留所有权利。
Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, freestanding and single-layer C3N. To this aim, we conducted extensive first-principles density functional theory (DFT) calculations as well as molecular dynamics (MD) simulations. DFT results reveal that C3N nanofilms can yield remarkably high elastic modulus of 341 GPa nm and tensile strength of 35 GPa nm, very close to those of defect-free graphene. Classical MD simulations performed at a low temperature, predict accurately the elastic modulus of 2D C3N with less than 3% difference with the first-principles estimation. The deformation process of C3N nanosheets was studied both by the DFT and MD simulations. Ab initio molecular dynamics simulations show that single-layer C3N can withstand high temperatures like 4000 K. Remarkably, the phononic thermal conductivity of free-standing C3N was predicted to be as high as 815 +/- 20 W/mK. Our atomistic modelling results reveal ultra high stiffness and thermal conductivity of C3N nanomembranes and therefore propose them as promising candidates for new application such as the thermal management in nanoelectronics or simultaneously reinforcing the thermal and mechanical properties of polymeric materials. (C) 2017 Elsevier Ltd. All rights reserved.