Computation-Guided Design And Discovery Of Dopable Thermoelectric Materials: How Well We Can Do And What Is Missing

My presentation will highlight our recent attempts to make the computation-experiment handshake applied to the design and discovery of thermoelectric materials. Focusing on the design space of diamond like semiconductors and ordered vacancy compounds, we will highlight the importance of both intrinsic material properties and dopability in computation-guided search for new materials. We will demonstrate how computational predictions can be directly evaluated by experiment using phase boundary mapping, how computational modeling leads to design principles for identification of candidate dopable thermoelectrics, and patterns between structure, defect chemistry, and material dopability in diamond like and ordered vacancy compounds. Finally, we'll discuss where computational approaches have success and what aspects are missing and should be realized to enable true computation-guided thermoelectric materials design and optimization.