Origami Folding Modulates Directional Thermal Transport in Pillared Graphene

Pillared graphene can undergo origami-like folding under in-plane compression. Such folding reorients the graphene sheets and may change the heat transport pathway. Thus, the reverse nonequilibrium molecular dynamics method is used to investigate how in-plane compression affects directional thermal transport in pillared graphene at room temperature. Separate periodic supercells resolve heat transport along the in-plane and out-of-plane directions. Our results show that increasing the compressive strain to 0.26 reduces the in-plane thermal conductivity from 6.66 to 3.77 W m−1K−1 and increases the out-of-plane value from 1.30 to 2.02 W m−1K−1. Despite the out-of-plane conductivity increase, its area-weighted value remains close to the uncompressed reference, while the conductance proxies decrease by approximately 25% and 18% in the two directions. These results show that origami-like folding changes directional thermal transport in pillared graphene. The outcome of this study can provide insights into developing carbon nanomaterials with tunable thermal properties.