Abstract
Discovering new high-performance thermoelectric (TE) materials is an eternal pursuit in TE community. Searching materials with heavy average atomic mass to realize intrinsically low lattice thermal conductivity is an effective strategy to discover novel promising TE materials. In this article, by using high-throughput screening, Cu3ErTe3 with heavy average atomic mass is screened out of the 27,782 entries with band gaps in the Materials Informatics Platform as a potential high-performance TE material. In experiment, a series of phase pure Cu3ErTe3-based samples are synthesized. Being consistent with the predication, Cu3ErTe3 has a low speed of sound of 2151 m s−1 and an intrinsically low lattice thermal conductivity of 1.2 W m−1 K−1 at 300 K. Meanwhile, the moderate band gap of Cu3ErTe3 enables decent electrical transport properties. Finally, a peak figure of merit around unit at 900 K is achieved for Ag-alloyed Cu3ErTe3. Beyond the present Cu3LnTe3 (Ln = rare earth metal) compounds, other compounds predicated by the high-throughput screening, such as Cu3La3Bi4, Cu3Ln7Te12 (Ln = Tb, Dy, Ho, and Er), Cu2HfTe3, and Cu3Nd3Sb4, might also possess excellent TE performance. This work opens a door to a large family of new potential high-performance TE materials that have not been investigated for TEs.
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