Numerical study of thermal conductivity based on phosphorene anisotropy: Including 110 direction and related phosphorus nanotubes

F Zhu and H Yin and N Wei and J Wan, MATERIALS TODAY COMMUNICATIONS, 22, 100814 (2020).

DOI: 10.1016/j.mtcomm.2019.100814

Thermal transport anisotropy is proved as an intrinsic property of phosphorene in armchair (AC) and zigzag (ZZ) direction. Thermal conductivities along the 110 direction (ST) and its perpendicular direction (PS) are systematically studied using molecular dynamics (MD) simulations. Thermal transport tendency from large to small is in the order of ZZ, PS, ST, and AC. The accuracy of MD in describing anisotropy is proved by acoustic phonon dispersion, and the discrepancy of specific thermal conductivity from the first-principle calculation is mainly due to the mismatch of low-frequency optical phonons. There is an enhancement of thermal conductivity with uniaxial tensile strain along ST and PS direction. Potential energy distribution through atom vibration is chosen to describe strain effect from different calculation methods. Nanotubes rolling from phosphorene have a gentle decrease of thermal conductivity with finite length along the same direction. These results shed light on direction-dependent thermal transport properties of phosphorene along with the applicability in MD simulation.

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