Investigation of interfacial thermal resistance of hybrid graphene/hexagonal boron nitride
- 55 Downloads
Hybrid graphene/hexagonal boron-nitride (G/h-BN) has shown significant physical properties and has been fabricated recently. Structural defects, such as Stone–Wales (SW) and vacancy, unavoidably exist in the interface of hybrid G/h-BN during the growth process. In this study, the interfacial thermal resistance (ITR) of armchair and zigzag hybrid G/h-BN with vacancy and SW defects is systematically investigated, using molecular dynamics (MD) simulations. Our results indicate that armchair edge hybrid G/h-BN possesses higher normalized ITR than the zigzag one. In addition, vacancy and SW defects introduced important influences on the ITR of hybrid G/h-BN. The ITR of hybrid G/h-BN is studied with two distinct sections. In the first section, various types of atoms, such as C, N and B, vacancy defects located throughout the interface of armchair and zigzag hybrid G/h-BN are studied. Our MD simulations results show that when the number of vacancy defect is increased, the effect of C atom vacancy defect on the normalized ITR of hybrid G/h-BN is higher than other atoms. On the other hand, the influence of B atom vacancy defect on the normalized ITR is lowest. In the second section, CC and BN types of SW defects positioned along the interface of armchair and zigzag hybrid G/h-BN are investigated. The results of this study demonstrate that CC type of SW defect shows higher normalized ITR than BN type one by increasing the SW number of defects. The obtained results in this study may open new insights for potential applications of thermal transport and control for the hybrid G/h-BN type structures.
KeywordsHybrid graphene/hexagonal boron-nitride Molecular dynamics Interfacial thermal resistance Vacancy defect Stone–Wales defect
This work was supported by the Scientific and Technological Research Council of Turkey (TÜBİTAK), Grant Number: 118M726.
- Gao, Y., Zhang, Y., Chen, P., Li, Y., Liu, M., Gao, T., Ma, D., Chen, Y., Cheng, Z., Qiu, X., Duan, W., Liu, Z.: Toward single-layer uniform hexagonal boron nitride-graphene patchworks with zigzag linking edges. Nano Lett. 13, 3439–3443 (2013). https://doi.org/10.1021/nl4021123 CrossRefGoogle Scholar
- Lin, W., Moon, K.S., Wong, C.P.: A combined process of in situ functionalization and microwave treatment to achieve ultrasmall thermal expansion of aligned carbon nanotube-polymer nanocomposites: toward applications as thermal interface materials. Adv. Mater. 21, 2421–2424 (2009). https://doi.org/10.1002/adma.200803548 CrossRefGoogle Scholar
- Materials studio. https://accelrys.com (2018)
- Senturk, A.E., Oktem, A.S., Konukman, A.E.S.: Investigation of the effects of nitrogen doping within different sites of Stone–Wales defects on the mechanical properties of graphene by using a molecular dynamics simulation method. J. Fac. Eng. Archit. Gazi Univ. (2018b). https://doi.org/10.17341/gazimmfd.416462 Google Scholar
- Song, L., Ci, L., Lu, H., Sorokin, P.B., Jin, C., Ni, J., Kvashnin, A.G., Kvashnin, D.G., Lou, J., Yakobson, B.I., Ajayan, P.M.: Large scale growth and characterization of atomic hexagonal boron nitride layers. Nano Lett. 10, 3209–3215 (2010). https://doi.org/10.1021/nl1022139 CrossRefGoogle Scholar