First principles calculations of thermal phonon transport in nanostructures

As the size of the electronic devices gets smaller, the power density associated with the devices becomes a very significant aspect that requires a great attention. The devices need to be designed in such a way that the heat removal from the system is efficient, thus, it is very important to understand the heat transport at the nanoscale for better thermal management. In this talk, we will discuss recent advances in the development of efficient techniques to compute the phonon contributions to thermal conductance from first principles. We will show examples of prototypical applications, ranging from atomic chains to graphene nanoribbon junctions and constrictions This work was supported, in part, by the NERC/NIST SWAN-NRI and the DARPA/HRL CERA programs.