Thermoelectric properties of p-Type Cu3VSe4 with high seebeck coefficients

• Published in: Journal of alloys and compounds 2021-10, Vol.879, p.160387, Article 160387
• Main Authors: Wen, Jiahao, Huang, Hai, Yu, Xiaotong, Wang, Da, Guo, Kai, Wan, Dongyun, Luo, Jun, Zhao, Jing-Tai
• Format: Article
• Language: English
• Subjects: Crystal lattices; Density functional theory; Electron recombination; Electronic band structure; Energy bands; Holes (electron deficiencies); Low temperature; Phonon spectrum; Seebeck effect; Sulvanite; Thermoelectric materials; Thermoelectric properties; Thermoelectricity
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2021.160387

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. •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.