Ultralow thermal conductivity in aikinite, CuPbBiS3

There is a need for thermoelectric materials that do not contain tellurium, a rare element in the Earth's crust, to enable widespread implementation of thermoelectric energy recovery. High-throughput calculations led us to identify the mineral aikinite, CuPbBiS3, as a potential thermoelectric material. Our calculated vibrational density-of-states suggests that copper rattling and anharmonicity, arising from the presence of a lone pair on the lead cation, should result in low thermal conductivity. Experimentally, we have found that...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.