Thermoelectric properties of p-Type Cu3VSe4 with high seebeck coefficients

Highlights: • Cubic Cu₃VSe₄ is a semiconductor with an indirect band gap of 0.84 eV. • Pure Cu₃VSe₄ was synthesized by traditional solid-state reaction. • Cu₃VSe₄ is a semiconductor with electron-hole co-transport feature. • The Seebeck coefficients increase from 20 μV/K at 325 K to 558 μV/K at 571 K. -- Abstract: Due to the high lattice symmetry and special three-dimensional crystal channel, sulvanite Cu₃VSe₄ is predicted to be a new type of thermoelectric material with good performance. In this work, the energy band diagram and phonon spectrum of Cu₃VSe₄ with sulvanite structure were calculated using density functional theory, and Cu₃VSe₄ pure phase was experimentally synthesized through the combination of the elements using conventional solid-state reactions. Surprisingly, the thermoelectric characterization reveals that Cu₃VSe₄ is a semiconductor with electron-hole co-transport feature, which results in the poor thermoelectric performance due to the recombination of electrons and holes at low temperature. While holes gradually dominate with the increase of temperature and Cu₃VSe₄ possesses a high Seebeck coefficient of 558 μV/K at 571 K. Our results may serve as the groundwork for future research on the structure and thermoelectric properties of Cu₃VSe₄.