Data-driven approaches to new thermoelectric material discovery

Breaking out of the common composition space to discover new chemistries is a difficult challenge in all materials disciplines, and many of the most notable materials classes under investigation today were discovered fortuitously. Experimental efforts often gravitate toward incrementally improving known chemistries through chemical substitution, doping, microstructure engineering, etc., as these efforts are more likely to bear fruit than high-risk searches through chemical whitespace for entirely new materials. Moreover, principles and beliefs about what constitute potentially interesting materials are based only on the existing paradigm, which may be irrelevant for other classes of materials.

Thermoelectric materials are a class of materials that can generate power from heat, but their widespread deployment has been limited because thermoelectric materials are currently inefficient, made from rare elements, and decompose at high temperatures when operated in air. Researchers have sought to develop oxide thermoelectric materials to overcome these shortfalls, but development of oxide materials is still relatively new, and has lacked guiding principles that have led to significant advances in traditional thermoelectric materials.

The work presented here outlines the development of design principles for oxide thermoelectric materials, which involved the creation of a thermoelectric materials database, identification of the property space of interest, and the experimental prepara-tion and characterization of materials in this property space. The presentation will also highlight ongoing work, which has used machine learning models to create a materials recommendation engine to be used by experimentalists to help stimulate the search for new material families.

Bio:
Dr Michael Gaultois is a Marie Curie International Fellow in the University of Cambridge Department of Chemistry. Michael completed his PhD in Chemistry at the University of California in Santa Barbara with Prof. Ram Seshadri, and in May 2015 joined the group of Prof. Clare Grey for postdoctoral research, where he is studying inorganic functional materials for electrochemical energy storage, CO2 capture and looping, and O2 looping.