石墨烯类C3N的超高刚度和热导率
Ultra high stiffness and thermal conductivity of graphene like C3N
摘要：
最近，已经合成了具有C3 N化学计量比的单晶氮化碳2D材料。在这项调查中，我们探讨了沿原始的，独立的和单层C3 N的机械响应和热输运。为此，我们进行了广泛的第一性原理密度泛函理论（DFT）计算以及分子动力学（MD）模拟。DFT结果表明，C3 N纳米薄膜的弹性模量为341 GPa.nm，拉伸强度为35 GPa.nm，与无缺陷石墨烯的弹性模量和拉伸强度非常接近。经典的分子动力学模拟在低温下进行，准确地预测了二维C3 N的弹性模量与第一性原理估计的差异小于3%。采用密度泛函理论和分子动力学方法研究了C3 N纳米片的形变过程。从头算分子动力学模拟表明单层C3 N可以承受4000 K的高温。值得注意的是，预测独立C3 N的声子热导率高达815 W/mK。我们的原子建模结果揭示了C3 N纳米膜的超高刚度和热导率，因此提出它们作为新应用的有前途的候选者，例如纳米电子学中的热管理或同时增强聚合物材料的热和机械性能。
英文摘要：
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, free-standing 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. Notably, the phononic thermal conductivity of free-standing C3N was predicted to be as high as 815 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
