Our sixth publication of 2017 “Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations” has just been accepted in Nano Letters.
In this work we investigate the effect of grain boundaries in the thermal conductivity of graphene, which are inherent defects in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. Here, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size shows a typical bimodal behaviour with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length one order of magnitude larger than that of the in-plane phonons. We also show that in order to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene and the corresponding Kapitza lengths must be renormalized accordingly.
The manuscript is a product of our ongoing collaboration with Dr. Zheyong Fan, Dr. Ari Harju and Prof. Tapio Ala-Nissila at Aalto University, as well as Prof. Davide Donadio at UC Davis. It is also related to our PRB papers in 2015 and 2017.