Phonon transport in pristine and doped plumbene nanoribbon: an equilibrium molecular dynamics study

Abstract

Plumbene, a monolayer of lead with buckled honeycomb structure, provides captivating electrical and thermoelectric applications due to its intriguing electrical, mechanical, and thermal characteristics. However, a thorough investigation into the phonon characterization of plumbene nanoribbons (PbNRs) has not yet been conducted. Equilibrium molecular dynamics simulation (EMD) has been utilized in this work to characterize the heat transport of pristine and doped PbNRs that are nanometer in size. We have investigated the thermal conductivity in relation to the nanoribbon's width and temperature. In addition to doping patterns such as single, double, edge, and mixed doping, we have examined the influence of concentrations of carbon, silicon, germanium, and tin doping on the phonon transport of zigzag PbNR nanostructures. This thorough examination of both pristine and doped PbNR offers insightful information into leveraging the prospective implementations of plumbene nanoribbons in thermoelectric-driven nanoelectronics devices.