Are Cu2Te‐Based Compounds Excellent Thermoelectric Materials?

Abstract Most of the state‐of‐the‐art thermoelectric (TE) materials exhibit high crystal symmetry, multiple valleys near the Fermi level, heavy constituent elements with small electronegativity differences, or complex crystal structure. Typically, such general features have been well observed in those well‐known TE materials such as Bi 2 X 3 ‐, SnX‐, and PbX‐based compounds (X = S, Se, and Te). The performance is usually high in the materials with heavy constituent elements such as Te and Se, but it is low for light constituent elements such as S. However, there is a great abnormality in Cu 2 X‐based compounds in which Cu 2 Te has much lower TE figure of merit ( zT ) than Cu 2 S and Cu 2 Se. It is demonstrated that the Cu 2 Te‐based compounds are also excellent TE materials if Cu deficiency is sufficiently suppressed. By introducing Ag 2 Te into Cu 2 Te, the carrier concentration is substantially reduced to significantly improve the zT with a record‐high value of 1.8, 323% improvement over Cu 2 Te and outperforms any other Cu 2 Te‐based materials. The single parabolic band model is used to further prove that all Cu 2 X‐based compounds are excellent TE materials. Such finding makes Cu 2 X‐based compounds the only type of material composed of three sequent main group elements that all possess very high zT s above 1.5.