Enhanced thermoelectric properties of Mm-filled p-type (Fe, Co)Sb3 skutterudites via Co/Fe ratio regulation and extra Sb compensation

被引：3

作者：

Cao, Xiaofang ^{[1
,2
]}

He, Mingkai ^{[3
]}

Ma, Baopeng ^{[1
,2
]}

Liu, Shixuan ^{[4
]}

Pang, Xiaohui ^{[1
,2
]}

Song, Mingzhen ^{[1
,2
]}

Zhang, Fudong ^{[1
,2
]}

Chao, Xiaolian ^{[1
,2
]}

Yang, Zupei ^{[1
,2
]}

Wu, Di ^{[1
,2
]}

机构：

[1] Shaanxi Normal Univ, Sch Mat & Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710062, Peoples R China

[2] Shaanxi Normal Univ, Sch Mat & Engn, Shaanxi Key Lab Adv Energy Devices, Xian 710062, Peoples R China

[3] Chinese Univ Hong Kong, Dept Phys, Hong Kong 999077, Peoples R China

[4] Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2024年 / 972卷

基金：

中国国家自然科学基金;

关键词：

Thermoelectrics; Skutterudites; Co/Fe ratio; DFT; Band structure; Filling fraction; LATTICE THERMAL-CONDUCTIVITY; TRANSPORT-PROPERTIES; BAND-STRUCTURE; PERFORMANCE; PHONON; FIGURE; ANTIMONIDES; MERIT; FE;

D O I：

10.1016/j.jallcom.2023.172815

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The band degeneracy thus thermoelectric performance of (Fe, Co)Sb3 based p-type skutterudites can be well modulated by adjusting Co/Fe ratio. Combining systematic experiments and density function theory (DFT) calculations, we revealed in this work that the variation of Co/Fe ratio could result in complicated and mutually coupled effects on the individual thermoelectric parameters (band degeneracy, band gap, Fermi level, filling limit of fillers, phonon spectrum, etc.) and that using Co/Fe ratio to improve the overall thermoelectric figure of merit is nontrivial. We eventually found that the optimal Co/Fe ratio for Mm (Misch metal) filled (Fe, Co)Sb3 lies at 1.3:2.7, which is somewhat off the Co/Fe = 1:3 point where the largest valence band degeneracy appears. Extra Sb was then introduced to compensate Sb volatilization for improved electrical transport performance. An overall peak figure of merit ZTmax of 1.06 was eventually achieved in the sample Mm0.8Fe2.7Co1.3Sb12.60, which is among the highest ones for all reported (Fe, Co)Sb3 based p-type skutterudites so far.

引用

页数：10

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