Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides

Abstract

Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, com.elsevier.xml.ani.Math@122b624e, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of com.elsevier.xml.ani.Math@21634f23 decrease the thermal conductivity of systems containing these nitrites up to com.elsevier.xml.ani.Math@736b0a0a. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials.