Thermal Transportation Behaviour Prediction of Defective Graphene Sheet at Various Temperature: A Molecular Dynamics Study

Muhammad Rubayat Bin Shahadat^1, , Md. Ferdous Alam², Nur Alam Mandal¹ and Md. Mahasin Ali³

¹Department of Mechanical Engineering, Hajee Mohammad Danesh Science and Technology University, Dinajpur, Bangladesh

²Department of Mechanical Engineering, Shahjalal University of Science and Technology, Sylhet, Bangladesh

³Department of Chemistry, Hajee Mohammad Danesh Science and Technology University, Dinajpur, Bangladesh

Cite this paper:
Muhammad Rubayat Bin Shahadat, Md. Ferdous Alam, Nur Alam Mandal and Md. Mahasin Ali. Thermal Transportation Behaviour Prediction of Defective Graphene Sheet at Various Temperature: A Molecular Dynamics Study. American Journal of Nanomaterials. 2018; 6(1):34-40. doi: 10.12691/ajn-6-1-4

Abstract

Thermal transportation behavior and phonon-phonon scattering strongly depend on the temperature variation as well as percentage of defects in the pristine material. Non-equilibrium molecular dynamics (NEMD) simulation has been chosen as the pathway to investigate the effects of percentage of defects on phonon wave propagation and thermal transportation in single layer graphene sheet. From the simulation it is inferred that thermal conductivity of graphene sheet falls with the increase of % of defects. Optimized Tersoff potential has been employed to generate the decreasing trend of thermal conductivity of graphene sheet with the % of increase of defects. To investigate the effects of defect on the thermal conductivity, 0.2% (75 atoms), 0.5% (205 atoms), 1.05% (405 atoms), 1.32% (505 atoms), 3.13% (1200 atoms) atoms were deleted on the perpendicular of heat flow direction. To generate a more convenient outcome, Quantum correction has been applied below Debye temperature in order to include quantum effects for predicting thermal conductivity. This study concludes that up to Debye temperature, thermal conductivity shows an increasing trend with increasing temperature and then after it reaches a cliff, it starts to fall. Besides, as the percentage of defect increases, the thermal conductivity decreases. Thermal conductivity of graphene is so much high due to very strong sp² bonding between C atoms but when there is defects, the C atoms do not find any atom to transmit heat and consequently thermal conductivity decreases.

Keywords:
Non-equilibrium molecular dynamics (NEMD) simulation thermal conductivity graphene sheet percentage of defects Tersoff potential Quantum correction Debye temperature

This work is licensed under a Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

References:

[1]	Pop, E; Varshney, V; Roy, A K; Thermal properties of graphene: Fundamentals and application. MRS Bulletin. 2012, 37, 1273-1281.
[2]	Khan, A I; Navid, I A, Noshin, M; Uddin, H M A; Hossain, F F; Subrina, Samia; Equilibrium molecular dynamics (MD) simulation study of thermal conductivity of graphene nanoribbon: A comparative study on MD potentials. Electronics 2015, 4, 1109-1124.
[3]	Seol, J.H.; Jo, I.; Moore, A.L.; Lindsay, L.; Aitken, Z.H.; Pettes, M.T.; Li, X.; Yao, Z.; Huang, R.; Broido, D.; et al. Two-Dimensional Phonon Transport in Supported Graphene. Science 2010, 328, 213-216.
[4]	Balandin, A.A.; Ghosh, S.; Bao, W.; Calizo, I.; Teweldebrhan, D.; Miao, F.; Lau, C.N. Superior Thermal Conductivity of Single-Layer Graphene. Nano Lett. 2008, 8, 902-907.
[5]	Singh, V.; Joung, D.; Zhai, L.; Das, S.; Khondaker, S.I.; Seal, S. Graphene based materials: Past,b present and future. Prog. Mater. Sci. 2011, 6, 1178-1271.
[6]	Hone, J.; Whitney, M.; Piskoti, C.; Zettl, A. Thermal conductivity of single-walled carbon nanotubes. Phys. Rev. B 1999, 59, 2514-2516.
[7]	Cao, A. Molecular dynamics simulation study on heat transport in monolayer graphene sheet with various geometries. App. Phys. Lett. 2012, 111, 083528.
[8]	Ghosh, S.; Calizo, I.; Teweldebrhan, D.; Pokatilov, E.P.; Nika, D.L.; Balandin, A.A.; Bao, W.; Miao, F.; Lau, C.N. Extremely high thermal conductivity of graphene: Prospects for thermal management applications in nano electronic circuits. App. Phys. Lett. 2008, 92, 151911.
[9]	Hu, J.; Ruan, X.; Chen, Y.P. Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: A Molecular Dynamics Study. Nano Lett. 2009, 9, 2730-2735.
[10]	Chen, L.; Kumar, S. Thermal transport in graphene supported on copper. J. Appl. Phys. 2012, 112, 043502
[11]	Zhang, Y.; Cheng, Y.; Pei, Q.; Wang, C.; Xiang, Y. Thermal conductivity of defective graphene. Phys. Lett. A 2012, 376, 3668-3672.
[12]	Yang, D.; Ma, F.; Sun, Y.; Hu, T.; Xu, K. Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation. App. Surf. Sci. 2012, 258, 9926-9931.
[13]	Yu, C.; Zhang, G. Impacts of length and geometry deformation on thermal conductivity of graphene nanoribbons. J. App. Phys. 2013, 113.
[14]	ZHITING TIAN B.E., Tsinghua University, China, 2007; Nanoscale Heat Transfer In ARGON-Like Solids Via Molecular Dynamics Simulations.
[15]	Jie Chen, Gang Zhangand Baowen Li, "Remarkable reduction of thermal conductivity in silicon nano tubes".
[16]	Lukes, J R; Zhong H; Thermal conductivity of individual single wall carbon nanotubes. J. Heat Transfer, 2007, 129, 705-712.
[17]	Pereira, L.F.C.; Donadio, D. Divergence of the thermal conductivity in uniaxially strained graphene. Phys. Rev. B 2013, 87, 125424.
[18]	Malekpour H.,Chang K. H., Chen J.C., Lu C.Y., Nika D.L., Novoselov K.S., Balandin A.A. The Thermal conductivity of graphene laminate. Nano Lett., 2014, 14 (9), pp 5155-5161.