| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Valence Bands Convergence in p-Type CoSb$_{3}$ through Electronegative Fluorine Filling |
| Xiege Huang1†, Jialiang Li2†, Haoqin Ma1, Changlong Li1, Tianle Liu1, Bo Duan1*, Pengcheng Zhai1,3, and Guodong Li1,3* |
1Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan 430070, China
2School of Civil Engineering & Architecture, Wuhan Polytechnic University, Wuhan 430023, China
3State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
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| Cite this article: |
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Xiege Huang, Jialiang Li, Haoqin Ma et al 2024 Chin. Phys. Lett. 41 077102 |
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Abstract Band convergence is considered to be a strategy with clear benefits for thermoelectric performance, generally favoring the co-optimization of conductivity and Seebeck coefficients, and the conventional means include elemental filling to regulate the band. However, the influence of the most electronegative fluorine on the CoSb$_{3}$ band remains unclear. We carry out density-functional-theory calculations and show that the valence band maximum gradually shifts downward with the increase of fluorine filling, lastly the valence band maximum converges to the highly degenerated secondary valence bands in fluorine-filled skutterudites. The effective degeneracy near the secondary valence band promotes more valleys to participate in electric transport, leading to a carrier mobility of more than the threefold and nearly twofold effective mass for F$_{0.1}$Co$_{4}$Sb$_{12}$ compared to Co$_{4}$Sb$_{12}$. This work provides a new and promising route to boost the thermoelectric properties of p-type skutterudites.
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Received: 15 April 2024
Published: 24 July 2024
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