Molecular dynamics simulation study to investigate electrical properties of plumbene.

Plumbene, the new 2D structure of lead, single-layered with a hexagonal arrangement of atoms draws the attention of researchers around the globe. We have designed a plumbene sheet using multi-scale modelling i.e. nonequilibrium molecular dynamics (NEMD) simulation methods to determine the electrical properties of plumbene. The effects of varying sample sizes and temperatures on the electrical properties of plumbene using NEMD are studied here. It is observed from 298 K to 318 K electrical conductivity of plumbene ranges from 2.7792 × 10−14 S/m to 1.2012 × 10−13 S/m, with a dwindling nature. Almost static electrical resistivity from 298 K to 378 K is noticed, afterwards a sudden sharp increase till 398 K. The Lorenz number of plumbene from 298 K to 318 K shows reverse results with its electrical conductivity under similar experimental conditions. The electrical conductivity of plumbene sheets at 298 K with 600Å to 1050Å ranges from 0.17794 × 10−14 S/m to 4.7696 × 10−14 S/m. Only at 750Å sample size is a sharp jump is noticed. A reverse trajectory is observed for both electrical resistivity and Lorenz number of plumbene sheet samples. In these two cases, the sharp jump is observed at 1000Å. Our results will be helpful for the effective utilisation of plumbene in targeted applications of electrical engineering fields. [ABSTRACT FROM AUTHOR]