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Thermal Transport Behavior of Carbon Nanotube–Graphene Junction under Deformation

Jungkyu Park

http://orcid.org/0000-0003-2169-1886

Department of Mechanical Engineering, Kennesaw State University, Marietta, USA

E-mail Address: jpark186@kennesaw.edu

Corresponding author.

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Paul Pena

Department of Mechanical Engineering, Kennesaw State University, Marietta, USA

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, and

Ayse Tekes

Department of Mechanical Engineering, Kennesaw State University, Marietta, USA

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https://doi.org/10.1142/S0219581X19500133Cited by:3 (Source: Crossref)

Abstract

We employ molecular dynamics simulations to explore the effect of tensile strain on the thermal conductivity of carbon nanotube (CNT)–graphene junction structures. Two types of CNT–graphene junctions are simulated; a seamless junction between CNT and graphene with pure $s p^{2}$ $s p^{2}$ covalent bonds, and a junction with mixed $s p^{2} ∕ s p^{3}$ $s p^{2} ∕ s p^{3}$ covalent bonds are studied. The most interesting observation is that the thermal conductivity of a CNT–graphene junction structure increases with an increase in mechanical strain. For the case of a (6,6) CNT–graphene junction structure with an inter-pillar distance (the length of graphene floor between two CNT–graphene junctions) of 15nm, the thermal conductivity is improved by 22.4% with 0.1 tensile strain. The thermal conductivity improvement by mechanical strain is enhanced when a larger graphene floor is placed between junctions since a larger graphene floor allows larger deformation (larger tensile strain) without breaking bonds in the junction structure. However, the thermal conductivity is found to more strongly depend on the C–C bond hybridization at the intramolecular junctions with pure $s p^{2}$ $s p^{2}$ hybridization showing a higher thermal conductivity when compared to mixed $s p^{2} ∕ s p^{3}$ $s p^{2} ∕ s p^{3}$ bonding regardless of the amount of tensile strain. The obtained results will contribute to the development of flexible electronics by providing a theoretical background on the thermal transport of three-dimensional carbon nanostructures under deformation.

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References

1. S. I. Association, International Technology Roadmap for Semiconductors (ITRS), 2013 Edition, Overview 13, (2013). Google Scholar
2. A. D. Franklin, Science 349, aab2750 (2015). Web of Science, Google Scholar
3. S. B. Desai, S. R. Madhvapathy, A. B. Sachid, J. P. Llinas, Q. Wang, G. H. Ahn, G. Pitner, M. J. Kim, J. Bokor and C. Hu, Science 354, 99 (2016). Web of Science, Google Scholar
4. C. Lin, H. Wang and W. Yang, Nanotechnology 21, 365708 (2010). Web of Science, Google Scholar
5. J. Liu and R. Yang, Phys. Rev. B 81, 174122 (2010). Web of Science, Google Scholar
6. Z. Xu and M. J. Buehler, Nanotechnology 20, 185701 (2009). Web of Science, Google Scholar
7. N. Wei, L. Xu, H.-Q. Wang and J.-C. Zheng, Nanotechnology 22, 105705 (2011). Web of Science, Google Scholar
8. H.-F. Lee, S. Kumar and M. Haque, Acta Mater. 58, 6619 (2010). Web of Science, Google Scholar
9. X. Zhang and G. Wu, J. Nanomater. 2016, Article ID 4984230, (5 pages) (2016). Google Scholar
10. H. Gu and H. Wang, Comput. Mater. Sci. 144, 133 (2018). Web of Science, Google Scholar
11. X. Li, K. Maute, M. L. Dunn and R. Yang, Phys. Rev. B 81, 245318 (2010). Web of Science, Google Scholar
12. K. Liew, X. He and C. Wong, Acta Mater. 52, 2521 (2004). Web of Science, Google Scholar
13. K. Liew, C. Wong, X. He, M. Tan and S. Meguid, Phys. Rev. B 69, 115429 (2004). Web of Science, Google Scholar
14. J.-W. Jiang, J.-S. Wang and B. Li, Phys. Rev. B 80, 113405 (2009). Web of Science, Google Scholar
15. C. Lee, X. Wei, J. W. Kysar and J. Hone, Science 321, 385 (2008). Web of Science, Google Scholar
16. Y. Zheng, N. Wei, Z. Fan, L. Xu and Z. Huang, Nanotechnology 22, 405701 (2011). Web of Science, Google Scholar
17. J. Park and V. Prakash, J. Appl. Phys. 116, 014303 (2014). Web of Science, Google Scholar
18. J. Park, J. Lee and V. Prakash, J. Nanopart. Res. 17, 1 (2015). Web of Science, Google Scholar
19. J. Park and V. Prakash, J. Mater. Res. 28, 940 (2013). Web of Science, Google Scholar
20. G. K. Dimitrakakis, E. Tylianakis and G. E. Froudakis, Nano Lett. 8, 3166 (2008). Web of Science, Google Scholar
21. S.-H. Lee, V. Sridhar, J.-H. Jung, K. Karthikeyan, Y.-S. Lee, R. Mukherjee, N. Koratkar and I.-K. Oh, ACS Nano 7, 4242 (2013). Web of Science, Google Scholar
22. C. Kang, R. Baskaran, J. Hwang, B.-C. Ku and W. Choi, Carbon 68, 493 (2014). Web of Science, Google Scholar
23. S. Das, J. Li and R. Hui, Impact of electrode surface/volume ratio on li-ion battery performance. In Proceedings of the COMSOL Conference (Boston, MA, USA, 2014), pp. 8–10. Google Scholar
24. S.-H. Bae, K. Karthikeyan, Y.-S. Lee and I.-K. Oh, Carbon 64, 527 (2013). Web of Science, Google Scholar
25. W. Wang, I. Ruiz, M. Ozkan and C. S. Ozkan, Pillared graphene and silicon nanocomposite architecture for anodes of lithium ion batteries. Proc. SPIE 9168, Carbon Nanotubes, Graphene, and Associated Devices VII (2014), p. 91680M. Google Scholar
26. W. Wang, I. Ruiz, S. Guo, Z. Favors, H. H. Bay, M. Ozkan and C. S. Ozkan, Nano Energy 3, 113 (2014). Web of Science, Google Scholar
27. J. Luo, J. Liu, Z. Zeng, C. F. Ng, L. Ma, H. Zhang, J. Lin, Z. Shen and H. J. Fan, Nano Lett. 13, 6136 (2013). Web of Science, Google Scholar
28. E. Yoo, J. Kim, E. Hosono, H.-S. Zhou, T. Kudo and I. Honma, Nano Lett. 8, 2277 (2008). Web of Science, Google Scholar
29. S. Chen, P. Chen and Y. Wang, Nanoscale 3, 4323 (2011). Web of Science, Google Scholar
30. Y. Zhu, L. Li, C. Zhang, G. Casillas, Z. Sun, Z. Yan, G. Ruan, Z. Peng, A.-R. O. Raji and C. Kittrell, Nat. Commun. 3, 1225 (2012). Web of Science, Google Scholar
31. Z. Yan, L. Ma, Y. Zhu, I. Lahiri, M. G. Hahm, Z. Liu, S. Yang, C. Xiang, W. Lu and Z. Peng, ACS Nano 7, 58 (2012). Web of Science, Google Scholar
32. S. J. Stuart, A. B. Tutein and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000). Web of Science, Google Scholar
33. S. Plimpton, J. Comp. Phys. 117, 1 (1995). Web of Science, Google Scholar
34. S. J. Stuart, A. B. Tutein and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000). Web of Science, Google Scholar
35. D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni and S. B. Sinnott, J. Phys. Condens. Matter 14, 783 (2002). Web of Science, Google Scholar
36. M. C. Payne, M. P. Teter, D. C. Allan, T. Arias and A. J. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). Web of Science, Google Scholar
37. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, UK, 2017). Google Scholar
38. F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997). Web of Science, Google Scholar
39. J. Park and V. Prakash, J. Nanomater. 2014, 4 (2014). Google Scholar
40. J. Park, J. Lee and V. Prakash, J. Nanopart. Res. 17, 59 (2015). Web of Science, Google Scholar
41. J. González, F. Guinea and J. Herrero, Phys. Rev. B 79, 165434 (2009). Web of Science, Google Scholar