Thermal transport in finite-size van der Waals materials: Modeling and Simulations

Abstract

Alongside with exceptional electronic and optoelectronic properties, two-dimensional van der Waals materials present intriguing heat transport properties, such as ultra-high thermal conductivity. Here we perform molecular simulations to unravel how heat transport in these materials may be tuned upon mechanical strain and chemical transformations. Our study sheds light on the phononic structure and the thermal conductivity of strained and lithium-intercalated MoS2, and on the thermal boundary resistance among graphene layers.