Abstract
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 vibration of stretching GNRs were detected. Some 20%∼30% thermal conductivity decay is found in 9%∼15% tensile strain of GNR cases. It is explained by the fact that GNR structural ridges scatter some low-frequency phonons which pass in the direction perpendicular to the direction of GNR stretching which was indicated by a phonon density of state investigation.
Highlights
Graphene nanoribbons (GNRs) are several layers of two-dimensional honeycomb lattice of sp2 bonded carbon graphite
In order to verify the feasibility of our simulation approach, the thickness of single graphene layer was used as 0.335 nm referred to a previous simulation [14]. It was found the thermal conductivity in the strain-free graphene nanoribbons (GNRs) is 525 Wm−1·K−1, which is in agreement well with that of the previous study [5]
For the train-free GNR, molecular dynamic (MD) simulations show that there are some structural distortions on the graphene surface that look like ripples, that is graphene roughness, which seemed to be a necessary condition for the existence of single layer graphene [24]
Summary
Graphene nanoribbons (GNRs) are several layers of two-dimensional honeycomb lattice of sp bonded carbon graphite. The thermal conductivity of GNRs plays an important role on the design and application of high quality GNR electronic devices. Results found that the thermal conductivity of GNRs is associated with the chirality, layer and size of graphene, as well as other factors [10,11,12,13]. MD simulations show that the thermal conductivity of single-layered zigzag graphene is 20% higher than that of the single-layered armchair ones [5]. An in depth investigation concerning the relationship between the tensile strain and thermal conductivity of GNRs is quite necessary. In order to correlate the thermal conductivity with the tensile strain of mono-layered GNRs, a non-equilibrium molecular dynamic method (NEMD) with quantum correction was applied to construct the MD models, and the effect of tensile strain on the thermal conductivity of GNRs was investigated [20]
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