Investigation of lattice thermal conductivity of x3 borophene and b12 borophene: A Reverse Non-Equilibrium Molecular Dynamics Study

Borophene, a two-dimensional material comprised of boron atoms, demonstrates distinctive characteristics like high thermal conductivity, electrical conductivity and mechanical strength [1]. Recently, several two-dimensional boron structures have been proposed and only a few of them have been effectively synthesized. In this work, the thermal conductivity (TC) was examined at various temperature using a Reverse Non-Equilibrium Molecular Dynamics Study approach. Additionally, Density functional theory (DFT) calculations reveal projected density of states (PDOS) of different crystal borophene structure. The result shows that both b12 and x3 structures, thermal conductivity increases with the length of the sample in the zigzag direction while it is independent of its width size. Our research will assist in the improvement of devices based on borophene for thermoelectric uses.