DMREF: Collaborative Research: Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Project: Research project

Project Details


Research Objectives Within this four-year program, the objective is to advance the materials discovery paradigm as applied to thermoelectric materials. Achieving this will require: 1. Development of a set of quantitative design principles for semiconductor dopability that uses inexpensive calculations, structural/chemical descriptors, and a reliable learning set. 2. Accurate characterization of native defects, dopants, and their charge state to help develop,assess and continuously rene the model. This step must include both state-of-the-art defect calculations and careful experimental studies. 3. Validation of the improved search paradigm by realizing high zT via computational insight into both intrinsic (electronic/phonon transport) properties and dopability.
Effective start/end date10/1/179/30/23


  • National Science Foundation (DMR-1729487-001)


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