二維石墨烯-氮化硼異質結構之熱學與力學性質的分子動力學研究

柯郁淳

doi:10.6342/NTU201703057

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二维石墨烯-氮化硼异质结构之热学与力学性质的分子动力学研究

An Investigation of Thermal and Mechanical Properties of Two Dimensional Graphene-Boron Nitride Heterostructures by Atomistic Simulations

柯郁淳 , 硕士　　导师：张建成　　

繁体中文 DOI： 10.6342/NTU201703057

二维材料；石墨烯；氮化硼；异质结构；奈米带；分子动力学；热传导系数；杨氏系数； Two Dimensional materials ； Graphene ； Boron nitride ； Nanoribbons ； Heterostructures ； Molecular dynamics ； Thermal conductivity

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In this study, we investigate thermal and mechanical properties of two dimensional graphene-boron nitride heterostructures by molecular dynamics simulations with the Tersoff-type BCN potential function. The composition ratio of the hybrid graphene-boron nitride nanoribbon is defined as the width of the graphene nanoribbon divided by the width of the whole hybrid nanoribbon, and it is denoted by w_Gr. In terms of thermal properties, we mainly investigate the effects of composition ratios, chiral orientations, sizes, system temperatures and defects on the thermal conductivity. Firstly, we study the thermal conductivity of hybrid nanoribbons with different composition ratios. The results show that thermal conductivity of zigzag hybrid nanoribbons increases almost monotonically as the composition ratio raises, while the thermal conductivity of armchair ones with small composition ratios (w_Gr is in the range of 0.1 to 0.4) is lower than that of pristine boron nitride nanoribbons. The further study shows that the thermal conductivity of hybrid nanoribbons with small composition ratios in the additional 9 chiral orientations is lower than that of pristine boron nitride nanoribbons as well. In addition, size effects and system temperatures have a significant impact on the thermal conductivity. Besides, we also explore the effects of vacancy defects and grain boundary defects on the thermal conductivity. In the case of vacancy defects, the conditions for deleted boron, carbon and nitrogen atoms are considered respectively. The results show that the thermal conductivity will drop drastically when hybrid nanoribbons have vacancy defects. Under the same concentration of deleted atoms, carbon atom vacancy defects result in the greatest decrease of the thermal conductivity, and the influence of boron atom vacancy defects on thermal properties is similar to nitrogen atom vacancy defects. In the case of grain boundary defects, we investigate thermal properties of the hybrid graphene grain boundary-boron nitride nanoribbon. The thermal conductivity decreases significantly because of the existence of grain boundaries and the generation of folding structures. Hence hybrid graphene grain boundary-boron nitride nanoribbons have the higher thermomutability. In terms of mechanical properties, we analyze zigzag hybrid nanoribbons with different composition ratios. The results reveal that Young's modulus increases as the composition ratio raises, and the fracture strain generally has a tendency to decrease as the composition ratio raises. However, there is no relationship between the fracture strength and the composition ratio.

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[2] Z. Liu, L. Ma, G. Shi, W. Zhou, Y. Gong, S. Lei, X. Yang, J. Zhang, J. Yu, K. P. Hackenberg, et al. In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes. Nature nanotechnology, 8(2):119–124, 2013.
连结：
[4] A. K. Geim and K. S. Novoselov. The rise of graphene. Nature materials, 6(3):183–191, 2007.
连结：
[5] A. A. Balandin, S. Ghosh, W. Bao, I. Calizo, D. Teweldebrhan, F. Miao, and C. N. Lau. Superior thermal conductivity of single-layer graphene. Nano letters, 8(3):902–907, 2008.
连结：
[6] C. Lee, X. Wei, J. W. Kysar, and J. Hone. Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science, 321(5887):385–388, 2008.
连结：
[7] B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis. Single-layer mos2 transistors. Nature nanotechnology, 6(3):147–150, 2011.
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DOI可强化引用精确性、增强学术圈连结，并给予使用者跨平台的良好使用经验，目前在全世界已有超过五千万个对象申请DOI。如想对DOI的使用与概念有进一步了解，请参考（）。