Thermal conductivity of graphene ribbons from equilibrium molecular dynamics: Effect of ribbon width, edge roughness, and hydrogen termination

Evans, William J.; Lin Hu; Keblinski, Pawel
May 2010
Applied Physics Letters;5/17/2010, Vol. 96 Issue 20, p203112
Academic Journal
We use equilibrium molecular dynamic simulations to compute thermal conductivity of graphene nanoribbons with smooth and rough edges. We also study effects of hydrogen termination. We find that conductivity is the highest for smooth edges and is essentially the same for zigzag and armchair edges. In the case of rough edges, the thermal conductivity is a strong function of the ribbon width indicating the important effect of phonon scattering from the edge. Hydrogen termination also reduces conductivity by a significant amount.


Related Articles

  • Thermal transport in graphene supported on copper. Chen, Liang; Kumar, Satish // Journal of Applied Physics;Aug2012, Vol. 112 Issue 4, p043502 

    We investigate the thermal transport in isolated single layer graphene (SLG) and SLG supported on Cu substrate using equilibrium molecular dynamics simulations and relaxation time approximation (RTA) method. We observe significant changes in the SLG dispersion curve in low frequency and low...

  • Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study. Wang, Lin; Sun, Huai // Journal of Molecular Modeling;Nov2012, Vol. 18 Issue 11, p4811 

    Thermal conductivities of graphene-like silicon and carbon hybrid nanostructures with silicon atom percentages varying from 0 % (graphene) to 100 % (silicene) are investigated using the reserve non-equilibrium molecular dynamic (RNEMD) method and Tersoff bond order potentials. The thermal...

  • Topological effect on thermal conductivity in graphene. Jin-Wu Jiang; Jian-Sheng Wang; And Baowen Li // Journal of Applied Physics;Oct2010, Vol. 108 Issue 6, p064307 

    The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanorings, and the Möbius-like graphene strips (MGS) by molecular dynamics simulation. It is found that the thermal conductivity of MGS is less than one half of that of...

  • Thermal Transport in Graphene Oxide - From Ballistic Extreme to Amorphous Limit. Xin Mu; Xufei Wu; Teng Zhang; Go, David B.; Luo, Tengfei // Scientific Reports;1/31/2014, p1 

    Graphene oxide is being used in energy, optical, electronic and sensor devices due to its unique properties. However, unlike its counterpart - graphene - the thermal transport properties of graphene oxide remain unknown. In this work, we use large-scale molecular dynamics simulations with...

  • Edge effect on thermal transport in graphene nanoribbons: A phonon localization mechanism beyond edge roughness scattering. Wang, Yan; Qiu, Bo; Ruan, Xiulin // Applied Physics Letters;7/2/2012, Vol. 101 Issue 1, p013101 

    Equilibrium molecular dynamics simulations show that graphene nanoribbons (GNRs) with zigzag edges have higher thermal conductivity (κ) than armchair-edged ones, and the difference diminishes with increasing temperature or ribbon width. The dominant phonon wavelength for thermal transport can...

  • Effect of Tensile Strain on Thermal Conductivity in Monolayer Graphene Nanoribbons: A Molecular Dynamics Study. Jianwei Zhang; Xiaodong He; Lin Yang; Guoqiang Wu; Jianjun Sha; Chengyu Hou; Cunlu Yin; Acheng Pan; Zhongzhou Li; Yubai Liu // Sensors (14248220);Jul2013, Vol. 13 Issue 7, p9388 

    The thermal conductivity of monolayer graphene nanoribbons (GNRs) with different tensile strain is investigated by using a nonequilibrium molecular dynamics method. Significant increasing amplitude of the molecular thermal vibration, molecular potential energy vibration and thermal conductivity...

  • Characterizing phonon thermal conduction in polycrystalline graphene. Wang, Yanlei; Song, Zhigong; Xu, Zhiping // Journal of Materials Research;Feb2014, Vol. 29 Issue 3, p362 

    Phonon thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity κ of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal patch model in close consistency with...

  • Tuning thermal conductivity of bilayer graphene by inter-layer sp3 bonding: A molecular dynamics study. Rajabpour, A.; Vaez Allaei, S. M. // Applied Physics Letters;7/30/2012, Vol. 101 Issue 5, p053115 

    Using nonequilibrium molecular dynamics simulations, the effect of inter-layer sp3 bonding on the thermal conductivity of bilayer graphene were investigated. Up to 5% fractions of randomly distributed inter-layer sp3 bonds, lead to considerable decreases in the thermal conductivity of bilayer...

  • Comparison of isotope effects on thermal conductivity of graphene nanoribbons and carbon nanotubes. Li, Xiuqiang; Chen, Jie; Yu, Chenxi; Zhang, Gang // Applied Physics Letters;7/1/2013, Vol. 103 Issue 1, p013111 

    By using molecular dynamics simulation, we explore the isotope effect on thermal conductivity of graphene nanoribbons (GNRs) and carbon nanotubes (CNTs). For both GNRs and CNTs, the lattice thermal conductivity decreases when isotope concentration increases from 0% to 30%. The thermal...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics