| In和Pr双填充方钴矿的电子结构及电传输性能研究 |
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| 作者单位： | ;1.南京理工大学材料科学与工程学院 |
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| 摘 要： | 利用基于密度泛函理论的第一性原理方法,计算了未填充型、In单填充型、In和Pr双填充型CoSb_3方钴矿热电材料的电子结构.结果表明:In和Pr双填充CoSb_3方钴矿热电材料可以较In单填充的材料进一步提升费米能级从而有更高的电导率σ,In和Pr双填充CoSb_3方钴矿热电材料导带底有In的5p和Pr的6s轨道产生的局部共振态叠加,进而使得其Seebeck系数更高.由于电导率和Seebeck系数的提升,使得In和Pr双填充能有效提高CoSb_3的功率因子.计算结果很好地解释了实验现象,阐述了双填充方式优化CoSb_3基方钴矿材料的热电性能内在物理机制.
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| 关 键 词： | 方钴矿 第一性原理 功率因子 热电性能 |
Electronic Structure and Electrical Transport Properties of (In,Pr) Double-Filling Skutterudite Thermoelectric Materials |
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| Institution: | ,School of Materials Science and Engineering,Nanjing University of Science and Technology |
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| Abstract: | The electronic structures of pure CoSb_3,single-filled CoSb_3 and( In,Pr) double-filling CoSb_3 were evaluated by using first principle method. The result showed that( In,Pr) double-filling can further enhance the Fermi level in comparison with In single-filling,giving rise to higher electric conductivity in( In,Pr) double-filling skutterudites. 5p orbitals of In and 6s orbitals of Pr provided the resonant states near conduction band,which was responsible for enhanced Seebeck coefficient of double-filled skutterudites. As a result,( In,Pr) double-filling could increase the power factor due to the enhanced electric conductivity and seebeck coefficient. The calculations agreed well with the obtained experimental data. This work revealed the mechanism to optimize thermoelectric properties of CoSb_3 by double-filling approach. |
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| Keywords: | skutterudites first principle power factor thermoelectric performance |
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