Computationally Driven Targeting of Advanced Thermoelectric Materials

Project Personnel

Eric Toberer

Principal Investigator

Colorado School of Mines

Email

Scott Barnett

Northwestern University

Email

Qin Lv

University of Colorado at Boulder

Email

Vladan Stevanovic

Colorado School of Mines

Email

Thomas Mason

Northwestern University

Email

Funding Divisions

Division of Materials Research (DMR), Division of Mathematical Sciences (DMS), Office of Advanced Cyberinfrastructure (OAC)

The development of advanced thermoelectric materials could have a profound impact on the nation's energy portfolio. Solar thermoelectric generators and waste heat recovery could provide a significant fraction of our electricity needs. This program will lead to the development and dissemination of a transformative methodology for the realization of new thermoelectric materials, which can be extended to other materials sub-disciplines. High throughput electronic structure calculations of known earth-abundant compounds will provide the critical descriptors to identify new materials. The veracity of these calculations will be continuously tested through experimental measurements. Adaptive data mining will be used to extract structure-property trends and organically grow the material database. The resulting techniques and software tools will be well-documented and open-access. The property database will serve as the seed for a long-term central, open repository for thermoelectric materials. This research program lays the groundwork for a new, computationally driven, paradigm in thermoelectric material research.

Designing Materials to Revolutionize and Engineer our Future (DMREF)