Predictive quantum modeling of electro-thermal transport in materials and devices

How electrons and phonons (heat) interact and flow in materials is a fundamental question of central importance for device applications in information technology and energy conversion. The physics of coupled electron-phonon transport is, for example, responsible for self-heating in nanoscale devices, which critically limits their performance and reliability, and for the conversion from thermal energy to electrical energy in thermoelectric materials. These challenges highlight how the interplay between electrons and phonons have far-reaching implications for emerging electronic and energy technologies. Further progress will require a deeper understanding of electro-thermal transport in materials, interfaces, and devices, along with the development of new computational tools that span from the nano- to macro-scale and that are tightly connected to predictive first-principles materials modeling. The mission of this research program is to advance the science and engineering of electron-phonon transport through innovative theory and modeling, and to train the next generation of highly qualified personnel. The research will focus on: 1) Exploring coupled electro-thermal transport and energy conversion in (bulk and nanoscale) materials and devices, where quantum, nonequilibrium and ballistic effects can give rise to novel phenomena; 2) Developing state-of-the-art ab initio theoretical frameworks and computational tools that can predict scattering/transport characteristics, span multiple length/time scales, and expand the class of problems that can be treated. This program will provide insights and discover phenomena related to the physics of coupled electron-phonon transport. The development of innovative first-principles multi-physics simulation tools will help explore promising materials and devices, explain experiments, and accelerate innovation. Our findings will address important challenges enabling high-performance and low-power electronics, advanced thermoelectrics for efficient energy harvesting and solid-state cooling, and other emerging technologies for the electronics, energy, communications, automotive and aerospace industries. Importantly, this program will train students and researchers that will gain advanced scientific knowledge and technical skills in preparation for impactful careers contributing to a knowledge-based economy.