Interfacial Thermal Conductivity of 2D Layered Materials: An Atomistic Approach

This paper presents the first comprehensive modeling and analysis of thermal transport across both lateral and vertical interfaces to two-dimensional (2D) layered materials. Using an ab-initio Atomistic Green's Function (AGF) approach that accurately accounts for the interface geometry including the van der Waals gap, as well as interatomic force constants and interface phonon scatterings, we provide estimation of crucial interfacial thermal properties including thermal conductivity that are invaluable for assessing the performance, scaling, and reliability limits of all emerging 2D based nano-devices, interconnects, circuits and non-planar (monolithic 3D) integration schemes.