A molecular dynamics simulation study of thermal conductivity of plumbene

Abstract

We investigate the lattice thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger–Weber potentials via artificial neural networks. Our findings indicate that at room temperature, the thermal conductivity of a 1050 Å × 300 Å plumbene sheet is approximately 8 W m⁻¹ K⁻¹, significantly lower (23%) than that of bulk lead. Our analysis elucidates that thermal conductivity is enhanced by increased sample length, while it is reduced by temperature. Moreover, plumbene samples with zigzag edges display superior thermal conductivity compared to those with armchair edges. In addition, the thermal conductivity of plumbene exhibits an increase at low tensile strains, whereas it decreases as the strains become larger. This investigation provides crucial insights into the thermal conductivity behavior of plumbene under varying conditions.