2D Heterostructures
We investigate the correlations between the interfacial thermal conductance (ITC) across these 2D nanostructures and the lattice dynamical properties of the system, including (i) the phonon density of state (DOS) overlap between the sides of the interface, and (ii) the percentage of different classes of vibrational modes for each heterostructure. The results show that the percentage of localized interfacial modes is a strong descriptor for predicting ITC – even more effective than the widely accepted phonon DOS overlap.
Percentage of Interfacial modes
DOS Overlap
To obtain more insight, the ITC between all combinations of these six carbon-based materials, its dependence on the length of the heterostructure, and the thermal rectification effect present in each interface structure is studied using non-equilibrium molecular dynamics simulations.
