Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects

Abstract

Abstract This study uses non-equilibrium molecular dynamics simulation to investigate the effect of random vacancy defects on the in-plane thermal conductivity of borophene phonon dispersion curves and phonon group velocities are used to explain the anisotropy of the thermal conductivity of borophene nanosheets and the transmission characteristics of the acoustic and optical branches. Further calculations for the in-plane thermal conductivity of borophene with random vacancy defects are carried out, and the calculations show that the thermal conductivity gradually decreases to a steady state with increasing defect concentration. The phonon density of states and phonon participation rate are used to explain describe the activity of phonons in borophene for further explaining the change of thermal conductivity. Finally, the effect of defects on thermal conductivity is further verified by the spatial distribution of localized intensity of borophene nanosheets.