Lattice thermal conductivity of delta-graphyne - A molecular dynamics study
JD Zhang and Y Cui and SW Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 116-122 (2017).
Thermal conductivity of delta-graphyne was investigated using reverse non-equilibrium molecular dynamics simulations. The dependence of the thermal conductivities with the temperature, acetylenic linkages, and external strain were explained by the phonon density of states. Our simulations revealed that as the temperature increased, the thermal conductivity of graphene first increased and then decreased, whereas that of delta-graphyne monotonically decreased. Owing to the presence of the acetylenic linkages, a significant reduction was found in the thermal conductivity of delta-graphyne, which resulted in a phonon vibration mismatch or weakened coupling. Moreover, the temperature profile changed from mono linear to the ladder the number of acetylenic linkages increased. These results play a guidance role in the design and application of thermoelectrics devices using 2D carbon materials.
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