Open AccessRemarkable Role of Grain Boundaries in the Thermal Transport Properties of Phosphorene
Author(s) -
Xiangjun Liu,
Junfeng Gao,
Gang Zhang,
Jijun Zhao,
YongWei Zhang
Publication year - 2020
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.0c01806
Subject(s) - phosphorene , grain boundary , interfacial thermal resistance , condensed matter physics , zigzag , materials science , anisotropy , thermal conductivity , thermal , thermal resistance , phonon , lattice (music) , band gap , physics , optics , composite material , thermodynamics , geometry , microstructure , mathematics , acoustics
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.