Ultralow thermal conductivity in aikinite, CuPbBiS3

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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...
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