Abstract
Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.
Highlights
Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs)
We have performed computer simulations based on reverse nonequilibrium molecular dynamics (RNEMD)[30] to investigate shear strain effects on thermal conductivity of graphene
The thermal conductivity of graphene under shear strain is systematically studied by MD simulations
Summary
Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). We employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. A new structure of graphene shows the extreme reduction of the thermal conductivity by tailoring sizes in graphene nanoribbon kirigami, whose thermal conductivity is about two orders of magnitude lower than that of the corresponding GNR23. We have performed computer simulations based on reverse nonequilibrium molecular dynamics (RNEMD)[30] to investigate shear strain effects on thermal conductivity of graphene
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