Zhang Ying-Yan, Pei Qing-Xiang, Liu Hong-Yuan, Wei Ning
School of Computing, Engineering and Mathematics, Western Sydney University, Penrith, NSW 2751, Australia.
Phys Chem Chem Phys. 2017 Oct 18;19(40):27326-27331. doi: 10.1039/c7cp04982j.
A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer, a new two-dimensional (2D) material, has been synthesized recently. Herein we investigate for the first time the thermal conductivity of this novel 2D material. Using molecular dynamics simulations based on the optimized Tersoff potential, we found that the h-BCN monolayers are isotropic in the basal plane with close thermal conductivity magnitudes. Though h-BCN has the same hexagonal lattice as graphene and hexagonal boron nitride (h-BN), it exhibits a much lower thermal conductivity than the latter two materials. In addition, the thermal conductivity of h-BCN monolayers is found to be size-dependent but less temperature-dependent. Modulation of the thermal conductivity of h-BCN monolayers can also be realized by strain engineering. Compressive strain leads to a monotonic decrease in the thermal conductivity while the tensile strain induces an up-then-down trend in the thermal conductivity. Surprisingly, the small tensile strain can facilitate the heat transport of the h-BCN monolayers.
一种新型二维材料——六方类石墨烯硼碳氮（h-BCN）单层，最近已被合成出来。在此，我们首次研究了这种新型二维材料的热导率。基于优化的Tersoff势进行分子动力学模拟，我们发现h-BCN单层在基面内是各向同性的，热导率大小相近。尽管h-BCN与石墨烯和六方氮化硼（h-BN）具有相同的六边形晶格，但它的热导率比后两种材料低得多。此外，发现h-BCN单层的热导率与尺寸有关，但与温度的相关性较小。通过应变工程也可以实现对h-BCN单层热导率的调控。压缩应变导致热导率单调下降，而拉伸应变则使热导率呈现先上升后下降的趋势。令人惊讶的是，小的拉伸应变能够促进h-BCN单层的热输运。
