The discovery of thermoelectric materials is the critical bottleneck limiting the widespread use of thermoelectric generators for energy harvesting.  To date, the search for such materials has been challenging due to the multitude of conflicting property requirements that must be simultaneously satisfied. Our research addresses these challenges through a high-throughput search for materials, enabled by the continued improvements in large-scale computing and the development of a thermoelectric performance metric suitable for  high-throughput calculations.   On-the-fly data mining of the resulting experimental/theoretical property database enable material-property relationships to emerge and direct the search.   This talk will describe our ongoing efforts to rapidly screen all known inorganic crystalline compounds and alloys thereof in a directed manner.  The veracity of these calculations is assessed through a combination of bulk synthesis and rationally graded thin film growth.

Computationally driven targeting of advanced thermoelectric materials

248th National Meeting (2014)

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