Remarkable Role of Grain Boundaries in the Thermal Transport Properties of Phosphorene

[Image: see text] In this work, we study the effect of grain boundary (GB) on the thermal transport of phosphorene by using molecular dynamics simulations. By exploring a total of 19 GBs with different GB defect types and densities, we find that there is a relatively high Kapitza thermal boundary resistance at these boundaries. By analyzing the spatial distributions of the heat flux, we find that this high thermal boundary resistance can be attributed to the strong phonon-boundary scattering at the GBs. With the same type of defect, the thermal boundary resistance is found to increase with the increase of the defect density along the GBs, which can be attributed to the nonuniform distribution of stress and lattice distortion. Finally, we investigate the anisotropy in the thermal conductivity of phosphorene with GBs and reveal a strikingly high anisotropy ratio of thermal conductivities, which is found to arise from the different influences of boundaries on the thermal transport along the zigzag and armchair directions. Our results highlight the importance of GBs in the transport behavior of phosphorene and the need to include their effects in the thermal management of phosphorene-based electronic devices.