Investigation of lattice thermal conductivity of α′ borophene and hydrogenated α′ borophene using reverse nonequilibrium molecular dynamics simulation

Recently, various two-dimensional boron structures have been predicted and some of them have been success-fully synthesized. Borophene exhibits significant anisotropy in its electronic band structure, which has potential applications in electronic devices. In this study, a reactive molecular dynamics method was used to investigate the lattice thermal conductivity (LTC) and thermal anisotropy of alpha ' and alpha ' -4H borophene structures at 300 K. The results show that the lattice thermal properties of alpha ' borophene monolayer are enhanced by hydrogenation along the armchair direction, and the lattice thermal conductivities of both alpha ' and alpha ' -4H structures have high anisotropy. The results revealed that in the armchair direction, the thermal conductivity is increased by increasing the length of the samples while it is decreased for the zigzag direction. Owing to defects in the structure, interference of phonon waves, and phonon dispersion in the zigzag direction, the heat transfer de-creases with increasing sample length.