Roles of Cu in the Enhanced Thermoelectric Properties in BiSbTe₃.

Recently, Cu-containing p-type BiSbTe₃ materials have shown high thermoelectric performances and promising prospects for practical application in low-grade waste heat recovery. However, the position of Cu in BiSbTe₃ is controversial, and the roles of Cu in the enhancement of thermoelectric performance are still not clear. In this study, via defects analysis and stability test, the possibility of Cu intercalation in p-type BiSbTe₃ materials has been excluded, and the position of Cu is identified as doping at the Sb sites. Additionally, the effects of Cu dopants on the electrical and thermal transport properties have been systematically investigated. Besides introducing additional holes, Cu dopants can also significantly enhance the carrier mobility by decreasing the Debye screen length and weakening the interaction between carriers and phonons. Meanwhile, the Cu dopants interrupt the periodicity of lattice vibration and bring stronger anharmonicity, leading to extremely low lattice thermal conductivity. Combining the suppression on the intrinsic excitation, a high thermoelectric performance-with a maximum thermoelectric figure of merit of around 1.4 at 430 K-has been achieved in CuBiSbTe₃, which is 70% higher than the BiSbTe₃ matrix.