UNS: High performance tetrahedrite thermoelectric materials: An integrated experimental and computational approach

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CBET - 1507789PI: Morelli, Donald T.Thermoelectric materials are capable of converting heat into an electrical voltage or an electrical voltage into heat. These materials can be used for power generation, for capturing waste heat in combustion processes, and for cooling applications. This project comprises experiments and atomistic modeling of tetrahedrite minerals, which have shown promise as especially efficient thermoelectric materials. In addition, the tetrahedrite family of minerals is abundant on earth and environmentally benign compared with other semiconductor thermoelectrics, which incorporate rare or toxic elements to achieve thermoelectric efficiency. Results from the project will be incorporated into a web-based education and outreach program called Atoms in Materials in 3D and into a science newsletter for elementary and middle school students.This project will identify connections between atomic and electron density and thermoelectricity in copper-rich tetrahedrites. Research will focus on the influence of doping of metal ions on the copper site, ionic mobility and ion migration in copper-rich tetrahedrites and effects of isoelectron substitution on the anion site. The project will use x-ray and neutron scatter techniques to provide structural information, insight into atomic displacement and diffusion, and electron density characteristics. Results will be combined with thermoelectric property measurements and atomistic simulation studies to develop quantitative relationships between atomic and electronic structure and thermoelectric properties of the materials. Enhanced thermoelectric performance can have a strong influence on the efficiency of energy usage in diverse industrial processes.