Abstract
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.
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Balandin, A.A., Ghosh, S., Bao, W., Calizo, I.: Superior thermal conductivity of single-layer graphene. Nano Lett. 8, 902–907 (2008). https://doi.org/10.1021/nl0731872
Bhowmick, S., Singh, A.K., Yakobson, B.I.: Quantum dots and nanoroads of graphene embedded in hexagonal boron nitride. J. Phys. Chem. C 115, 9889–9893 (2011). https://doi.org/10.1021/jp200671p
Boldrin, L., Scarpa, F., Chowdhury, R., Adhikari, S.: Effective mechanical properties of hexagonal boron nitride nanosheets. Nanotechnology. (2011). https://doi.org/10.1088/0957-4484/22/50/505702
Chen, Y., Zou, J., Campbell, S.J., Caer, G.L.: Boron nitride nanotubes: pronounced resistance to oxidation. Appl. Phys. Lett. 84, 2430–2432 (2004). https://doi.org/10.1063/1.1667278
Chien, S.K., Yang, Y.T., Chen, C.K.: Influence of chemisorption on the thermal conductivity of graphene nanoribbons. Carbon 50, 421–428 (2012). https://doi.org/10.1016/j.carbon.2011.08.056
Ci, L., Song, L., Jin, C., Jariwala, D., Wu, D., Li, Y., Srivastava, A., Wang, Z.F., Storr, K., Balicas, L., Liu, F., Ajayan, P.M.: Atomic layers of hybridized boron nitride and graphene domains. Nat. Mater. 9, 430–435 (2010). https://doi.org/10.1038/nmat2711
Ding, N., Chen, X., Wu, C.M.L.: Mechanical properties and failure behaviors of the interface of hybrid graphene/hexagonal boron nitride sheets. Sci. Rep. 6, 31499 (2016a). https://doi.org/10.1038/srep31499
Ding, N., Lei, Y., Chen, X., Deng, Z., Ng, S.P., Wu, C.M.L.: Structures and electronic properties of vacancies at the interface of hybrid graphene/hexagonal boron nitride sheet. Comput. Mater. Sci. 117, 172–179 (2016b). https://doi.org/10.1016/j.commatsci.2015.12.052
Eshkalak, K.E., Sadeghzadeh, S., Jalaly, M.: The mechanical design of hybrid graphene/boron nitride nanotransistors: geometry and interface effects. Solid State Commun. 270, 82–86 (2018a). https://doi.org/10.1016/j.ssc.2017.12.001
Eshkalak, K.E., Sadeghzadeh, S., Jalaly, M.: Mechanical properties of defective hybrid graphene-boron nitride nanosheets: a molecular dynamics study. Comput. Mater. Sci. 149, 170–181 (2018b). https://doi.org/10.1016/j.commatsci.2018.03.023
Fan, Y., Hou, K., Wang, Z., He, T., Zhang, X., Zhang, H., Dong, J., Liu, X., Zhao, M.: Theoretical insights into the built-in electric field and band offsets of BN/C heterostructured zigzag nanotubes. J. Phys. D Appl. Phys. (2011a). https://doi.org/10.1088/0022-3727/44/9/095405
Fan, Y., Zhao, M., Zhang, X., Wang, Z., He, T., Xia, H., Liu, X.: Manifold electronic structure transition of BNC biribbons. J. Appl. Phys. 110, 1–7 (2011b). https://doi.org/10.1063/1.3619800
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
Hashimoto, A., Suenaga, K., Gloter, A., Urita, K., Iijima, S.: Direct evidence for atomic defects in graphene layers. Nature 430, 870–873 (2004). https://doi.org/10.1038/nature02817
Hong, Y., Zhang, J., Zeng, X.C.: Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet. Phys. Chem. Chem. Phys. 18, 24164–24170 (2016). https://doi.org/10.1039/c6cp03933b
Hoover, W.G.: Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31, 1695–1697 (1985). https://doi.org/10.1103/PhysRevA.31.1695
Hu, M., Shenogin, S., Keblinski, P.: Molecular dynamics simulation of interfacial thermal conductance between silicon and amorphous polyethylene. Appl. Phys. Lett. 91, 241910 (2007). https://doi.org/10.1063/1.2824864
Huang, Y., Wu, J., Hwang, K.C.: Thickness of graphene and single-wall carbon nanotubes. Phys. Rev. B. 74, 1–9 (2006). https://doi.org/10.1103/PhysRevB.74.245413
Jiang, J.W., Wang, J.S., Wang, B.S.: Minimum thermal conductance in graphene and boron nitride superlattice. Appl. Phys. Lett. 99, 97–100 (2011). https://doi.org/10.1063/1.3619832
Kınacı, A., Haskins, J.B., Sevik, C., Çaǧın, T.: Thermal conductivity of BN-C nanostructures. Phys. Rev. B. 86, 1–8 (2012). https://doi.org/10.1103/PhysRevB.86.115410
Kurdyumov, A.V., Solozhenko, V.L., Zelyavski, W.B.: Lattice parameters of boron nitride polymorphous modifications as a function of their crystal-structure perfection. J. Appl. Crystallogr. 28, 540–545 (2018). https://doi.org/10.1107/S002188989500197X
Lee, C., Wei, X., Kysar, J.W., Hone, J.: Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321, 385–388 (2008). https://doi.org/10.1126/science.1157996
Levendorf, M.P., Kim, C.-J., Brown, L., Huang, P.Y., Havener, R.W., Muller, D.A., Park, J.: Graphene and boron nitride lateral heterostructures for atomically thin circuitry. Nature 488, 627–632 (2012). https://doi.org/10.1038/nature11408
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
Lindsay, L., Broido, D.A.: Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene. Phys. Rev. B. 81, 205441 (2010). https://doi.org/10.1103/PhysRevB.81.205441
Liu, Y., Wu, X., Zhao, Y., Zeng, X.C., Yang, J.: Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges. J. Phys. Chem. C 115, 9442–9450 (2011). https://doi.org/10.1021/jp201350e
Liu, X., Zhang, G., Zhang, Y.W.: Graphene-based thermal modulators. Nano Res. 8, 2755–2762 (2015a). https://doi.org/10.1007/s12274-015-0782-2
Liu, Y.S., Zhou, W.Q., Feng, J.F., Wang, X.F.: Enhanced spin thermoelectric effects in BN-embedded zigzag graphene nanoribbons. Chem. Phys. Lett. 625, 14–19 (2015b). https://doi.org/10.1016/j.cplett.2015.01.014
Lu, J., Gomes, L.C., Nunes, R.W., Castro Neto, A.H., Loh, K.P.: Lattice relaxation at the interface of two-dimensional crystals: graphene and hexagonal boron-nitride. Nano Lett. 14, 5133–5139 (2014). https://doi.org/10.1021/nl501900x
Materials studio. https://accelrys.com (2018)
Mortazavi, B., Ahzi, S.: Thermal conductivity and tensile response of defective graphene: a molecular dynamics study. Carbon 63, 460–470 (2013). https://doi.org/10.1016/j.carbon.2013.07.017
Mortazavi, B., Rémond, Y.: Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations. Phys. E. 44, 1846–1852 (2012). https://doi.org/10.1016/j.physe.2012.05.007
Nakamura, J., Nitta, T., Natori, A.: Electronic and magnetic properties of BNC ribbons. Phys. Rev. B. 72, 1–5 (2005). https://doi.org/10.1103/PhysRevB.72.205429
Neto, A.H.C., Guinea, F., Peres, N.M.R., Novoselov, K.S., Geim, A.K.: The electronic properties of graphene. Rev. Mod. Phys. 81, 109 (2009). https://doi.org/10.1103/RevModPhys.81.109
Ng, T.Y., Yeo, J., Liu, Z.: Molecular dynamics simulation of the thermal conductivity of short strips of graphene and silicene: a comparative study. Int. J. Mech. Mater. Des. 9, 105–114 (2013). https://doi.org/10.1007/s10999-013-9215-0
Nosé, S.: A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52, 255–268 (1984). https://doi.org/10.1080/00268978400101201
Plimpton, S.: Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. (1995). https://doi.org/10.1006/jcph.1995.1039
Ramasubramaniam, A., Naveh, D.: Carrier-induced antiferromagnet of graphene islands embedded in hexagonal boron nitride. Phys. Rev. B. 84, 1–7 (2011). https://doi.org/10.1103/PhysRevB.84.075405
Senturk, A.E., Oktem, A.S., Konukman, A.E.S.: Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons. J. Mol. Model. (2017). https://doi.org/10.1007/s00894-017-3415-8
Senturk, A.E., Oktem, A.S., Konukman, A.E.S.: Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons. J. Mol. Model. 24, 0–9 (2018a). https://doi.org/10.1007/s00894-018-3581-3
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
Seol, G., Guo, J.: Bandgap opening in boron nitride confined armchair graphene nanoribbon. Appl. Phys. Lett. 98, 2009–2012 (2011). https://doi.org/10.1063/1.3571282
Shi, L.: Thermal and thermoelectric transport in nanostructures and low-dimensional systems. Nanoscale Microscale Thermophys. Eng. 16, 79–116 (2012). https://doi.org/10.1080/15567265.2012.667514
Slotman, G.J., Fasolino, A.: Structure, stability and defects of single layer hexagonal BN in comparison to graphene. J. Phys. Condens. Matter (2013). https://doi.org/10.1088/0953-8984/25/4/045009
Soldano, C., Mahmood, A., Dujardin, E.: Production, properties and potential of graphene. Carbon 48, 2127–2150 (2010). https://doi.org/10.1016/j.carbon.2010.01.058
Son, Y.-W., Cohen, M.L., Louie, S.G.: Half-metallic graphene nanoribbons. Nature 444, 347–349 (2006). https://doi.org/10.1038/nature05180
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
Stewart, D.A., Savić, I., Mingo, N.: First-principles calculation of the isotope effect on boron nitride nanotube thermal conductivity. Nano Lett. 9, 81–84 (2009). https://doi.org/10.1021/nl802503q
Tabarraei, A.: Thermal conductivity of monolayer hexagonal boron nitride nanoribbons. Comput. Mater. Sci. 108, 66–71 (2015). https://doi.org/10.1016/j.commatsci.2015.06.006
Tersoff, J.: Empirical interatomic potential for carbon, with applications to amorphous carbon. Phys. Rev. Lett. 61, 2879–2882 (1988a). https://doi.org/10.1103/physrevlett.61.2879
Tersoff, J.: New empirical approach for the structure and energy of covalent systems. Phys. Rev. B. 37, 6991–7000 (1988b). https://doi.org/10.1103/physrevb.37.6991
Tersoff, J.: Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B. 39, 5566–5568 (1989). https://doi.org/10.1103/PhysRevB.39.5566
Williams, J.R., DiCarlo, L., Marcus, C.M.: Quantum hall effect in a graphene p-n junction. Science 317, 638–641 (2007). https://doi.org/10.1126/science.1144657
Yang, K., Chen, Y., D’Agosta, R., Xie, Y., Zhong, J., Rubio, A.: Enhanced thermoelectric properties in hybrid graphene/boron nitride nanoribbons. Phys. Rev. B. 86, 1–8 (2012). https://doi.org/10.1103/PhysRevB.86.045425
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This work was supported by the Scientific and Technological Research Council of Turkey (TÜBİTAK), Grant Number: 118M726.
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Senturk, A.E., Oktem, A.S. & Konukman, A.E.S. Investigation of interfacial thermal resistance of hybrid graphene/hexagonal boron nitride. Int J Mech Mater Des 15, 727–737 (2019). https://doi.org/10.1007/s10999-018-09440-y
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DOI: https://doi.org/10.1007/s10999-018-09440-y