Modeling thermal transport for the design of energy materials

Controlled management of thermal energy by material design is an important step in the quest of clean and renewable energies. Predictive atomistic simulations unravel the details of heat transport in nanostructures and pave the way to engineer materials at the nanoscale. Here we illustrate applications of atomistic simulation tools to the study of heat transport in silicon-based thermoelectric materials and nano-devices and in carbon nanostructures.