Thermal transport characterization of monolayer GaN nanoribbon doped with group IV materials: An equilibrium molecular dynamics study

Abstract

Bulk gallium nitride (GaN) has been considered as one of the prominent materials for a long time in the application of laser, LED and transistors. Due to its superior electrical characteristics, its low-dimensional hexagonal counterpart is currently drawing attention like graphene. In this study, we have investigated the effect of impurity atoms on the heat energy conduction within this honeycomb nanostructure of GaN to explore its scope of applications. The room temperature thermal conductivity of zigzag GaN nanoribbon (ZGaNNR) is found to be ∼ 11 Wm−1K−1 using the molecular dynamics approach with the Green-Kubo formulation. Various group IV elements namely- carbon, silicon, germanium and tin, have been incorporated within the pristine structure in four distinct doping patterns; like- point (Type-I and Type-II), pair and delta doping, to explore the thermal transport in chemically doped nanostructures. A gradual enhancement in the thermal conductivity is observed for the increasing concentration of carbon and silicon as dopants. On the other hand, selection of germanium and tin as impurity atoms suppresses the heat conduction within the crystal due to the increased low frequency phonon scattering. In all cases, Type-I point doping affects the thermal transport of ZGaNNR significantly. The narrower ribbons impede the phonon transportation due to the strong boundary effects resulting in a lower thermal conductivity. Moreover, phonon transportation is largely suppressed, and heat energy is observed to flow at a slower rate as the temperature of the ribbon rises. We have also studied these doped structures under the influence of point, edge and pair vacancies and observed a decreasing trend in thermal conductivity for each type of vacancy defect patterns introduced in the crystal. Such a study would promote the rising interest in properly characterizing the heat transport of low dimensional nanostructures and it can be an effective technique to tune the thermal conductivity of ZGaNNR for improving thermoelectric performance and thermal management in nanoscale devices.