NSF Award
2316831
NONTECHNICAL SUMMARY<br/><br/>This LEAPS-MPS award supports computational research and education activities with an aim to develop a systematic approach for designing new "thermoelectric" materials, which can create electricity from heat. Good thermoelectric materials conduct electricity well, but they should also be poor conductors of heat, a combination which is challenging to achieve simultaneously. The global energy need is increasing rapidly, and searching for new materials to enable efficient, environment-friendly, and durable technologies for clean energy production and conservation requires urgent attention. Today, more than 60% of the energy generated by nonrenewable sources becomes waste heat, which can be scavenged with thermoelectric technology. Advancement in such technologies requires the design and discovery of new high-performance thermoelectric materials. In this project, the PI and her team will use state-of-the-art computational methods to search for new thermoelectric materials, in which heat and electronic transport can effectively be decoupled from each other to enable efficient generation of electricity while the material remains thermally insulating. This award also supports the training of undergraduate and master's students in computational materials science. The PI will partner with various programs at Kettering University to reach out to underrepresented minority as well as K-12 students and recruit them to work on the project.<br/><br/>TECHNICAL SUMMARY<br/><br/>This LEAPS-MPS award supports computational research and education activities with an aim to develop a systematic approach for designing new high-performance thermoelectric materials. Advancement in thermoelectric technology depends on identifying new materials with high efficiency by using novel approaches to design new materials to minimize strong interdependency between different features, such as electrical conductivity, thermal conductivity, and Seebeck coefficient. These include large dataset screening and advanced thermodynamic, electronic, and structural property investigations. Using high-throughput density functional theory calculations and cluster expansion methods, the PI and her team will investigate whether self-assembled nanostructures based on topological materials can be found that would allow electron and phonon transport decoupling to improve thermoelectric efficiency. The main idea is to find appropriate matching materials with a small energy barrier and lattice continuity between the nanostructure and the parent material, which would help in retaining high carrier mobility while scattering phonons to enhance thermoelectric performance. This award also supports the training of undergraduate and master's students in computational materials science. The PI will partner with various programs at Kettering University to reach out to underrepresented minority as well as K-12 students and recruit them to work on the project.<br/><br/>This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
