Impact of grain boundary characteristics on thermal transport in polycrystalline graphene: Analytical results

Abstract: The effect of grain boundary (GB) structure, size and shape on thermal conductivity of polycrystalline graphene is studied in the framework of the deformation potential approach. Precise analytical expressions for the phonon mean free path (MFP) are obtained within the Born approximation. We found exactly two types of behavior in the long-wavelength limit: MFP varies as $k^{-1}$ for open GBs of any shape while it behaves as $k^{-3}$ for closed configurations (loops). In the short-wavelength limit MFP tends to a constant value for any configuration. Oscillatory behavior is observed for all GBs which indicates that they serve as diffraction grating for phonons. This property is also inherent in GBs with irregularities caused by partial disclination dipoles. The thermal conductivity is calculated in the framework of Callaway's approach with all main sources of phonon scattering taken into account. Reduction of the heat conductivity with decreasing grain size is obtained in a wide temperature range. Most interesting is that we found a marked decrease in the thermal conductivity of polycrystalline graphene containing GBs with changes in their misorientation angles.