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Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology (BUET), Dhaka 1205, Bangladesh
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Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Frank Schwierz
Electronics 2015, 4(4), 1109-1124; https://doi.org/10.3390/electronics4041109
Received: 9 October 2015 / Revised: 22 November 2015 / Accepted: 15 December 2015 / Published: 21 December 2015
(This article belongs to the Special Issue Two-Dimensional Electronics - Prospects and Challenges)
The thermal conductivity of graphene nanoribbons (GNRs) has been investigated using equilibrium molecular dynamics (EMD) simulation based on Green-Kubo (GK) method to compare two interatomic potentials namely optimized Tersoff and 2nd generation Reactive Empirical Bond Order (REBO). Our comparative study includes the estimation of thermal conductivity as a function of temperature, length and width of GNR for both the potentials. The thermal conductivity of graphene nanoribbon decreases with the increase of temperature. Quantum correction has been introduced for thermal conductivity as a function of temperature to include quantum effect below Debye temperature. Our results show that for temperatures up to Debye temperature, thermal conductivity increases, attains its peak and then falls off monotonically. Thermal conductivity is found to decrease with the increasing length for optimized Tersoff potential. However, thermal conductivity has been reported to increase with length using 2nd generation REBO potential for the GNRs of same size. Thermal conductivity, for the specified range of width, demonstrates an increasing trend with the increase of width for both the concerned potentials. In comparison with 2nd generation REBO potential, optimized Tersoff potential demonstrates a better modeling of thermal conductivity as well as provides a more appropriate description of phonon thermal transport in graphene nanoribbon. Such comparative study would provide a good insight for the optimization of the thermal conductivity of graphene nanoribbons under diverse conditions. View Full-Text
Keywords: thermal conductivity; graphene nanoribbon; equilibrium molecular dynamics; Green-Kubo; optimized Tersoff potential; 2nd generation REBO potential thermal conductivity; graphene nanoribbon; equilibrium molecular dynamics; Green-Kubo; optimized Tersoff potential; 2nd generation REBO potential
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Khan, A.I.; Navid, I.A.; Noshin, M.; Uddin, H.M.A.; Hossain, F.F.; Subrina, S. Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials. Electronics 2015, 4, 1109-1124.

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